Molecule SMILES: C[NH2+]C1CC1(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.4213, 1.06099, 0.94212
Dipole moment mu (Debye): 12.6193
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1277.275
Zero-point vibrational energy (Hartree): 0.146058
Internal energy at 0 K (Hartree): -476.18794
Internal energy at 298.15 K (Hartree): -476.179069
Enthalpy at 298.15 K (Hartree): -476.178125
Free energy at 298.15 K (Hartree): -476.221868
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1677.9747537251
Atomization energy at 298.15 K (kcal/mol): -1688.4052083231
Atomization enthalpy at 298.15 K (kcal/mol): -1698.4811203361
Atomization free energy at 298.15 K (kcal/mol): -1555.875307523