Molecule SMILES: CC1([NH2+]CC1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.36429, 1.41707, 1.20245
Dipole moment mu (Debye): 3.8054
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1102.8924
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -476.239727
Internal energy at 298.15 K (Hartree): -476.230719
Enthalpy at 298.15 K (Hartree): -476.229775
Free energy at 298.15 K (Hartree): -476.273613
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -1710.4715623081
Atomization energy at 298.15 K (kcal/mol): -1720.8160481731
Atomization enthalpy at 298.15 K (kcal/mol): -1730.8919601861
Atomization free energy at 298.15 K (kcal/mol): -1588.3457607281