Molecule SMILES: C[NH2+]C1(CC1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.19273, 1.52139, 1.08878
Dipole moment mu (Debye): 4.9102
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1141.244
Zero-point vibrational energy (Hartree): 0.146522
Internal energy at 0 K (Hartree): -476.228321
Internal energy at 298.15 K (Hartree): -476.218932
Enthalpy at 298.15 K (Hartree): -476.217988
Free energy at 298.15 K (Hartree): -476.262406
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1703.3141946541
Atomization energy at 298.15 K (kcal/mol): -1713.41959959
Atomization enthalpy at 298.15 K (kcal/mol): -1723.4955116031
Atomization free energy at 298.15 K (kcal/mol): -1581.313267365