Molecule SMILES: [O-]C(=O)C(=O)C1CC[NH2+]1
Rotational constants A, B, C (GHz): 3.29309, 1.19282, 1.02302
Dipole moment mu (Debye): 12.7969
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1161.05
Zero-point vibrational energy (Hartree): 0.123989
Internal energy at 0 K (Hartree): -474.997087
Internal energy at 298.15 K (Hartree): -474.988638
Enthalpy at 298.15 K (Hartree): -474.987693
Free energy at 298.15 K (Hartree): -475.031709
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1558.5553984621
Atomization energy at 298.15 K (kcal/mol): -1567.47355637
Atomization enthalpy at 298.15 K (kcal/mol): -1576.362848864
Atomization free energy at 298.15 K (kcal/mol): -1450.262405278