Molecule SMILES: [O-]C(=O)C12C[NH2+]CC1O2
Rotational constants A, B, C (GHz): 3.38783, 1.33761, 1.09259
Dipole moment mu (Debye): 3.7473
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1083.7389
Zero-point vibrational energy (Hartree): 0.125347
Internal energy at 0 K (Hartree): -475.028508
Internal energy at 298.15 K (Hartree): -475.02073
Enthalpy at 298.15 K (Hartree): -475.019786
Free energy at 298.15 K (Hartree): -475.061549
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1578.2723587511
Atomization energy at 298.15 K (kcal/mol): -1587.6115751981
Atomization enthalpy at 298.15 K (kcal/mol): -1596.501495201
Atomization free energy at 298.15 K (kcal/mol): -1468.9872738381