Molecule SMILES: CC1[NH2+]C2C1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.58142, 1.14205, 1.0761
Dipole moment mu (Debye): 6.6135
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1179.5744
Zero-point vibrational energy (Hartree): 0.148572
Internal energy at 0 K (Hartree): -439.080647
Internal energy at 298.15 K (Hartree): -439.072719
Enthalpy at 298.15 K (Hartree): -439.071775
Free energy at 298.15 K (Hartree): -439.113233
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1747.3232833511
Atomization energy at 298.15 K (kcal/mol): -1758.3461064451
Atomization enthalpy at 298.15 K (kcal/mol): -1768.4220184581
Atomization free energy at 298.15 K (kcal/mol): -1624.6377437431