Molecule SMILES: [NH3+]C1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 3.94011, 2.68091, 1.84155
Dipole moment mu (Debye): 5.3705
Isotropic polarizability alpha (Bohr^3): 53.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 689.43
Zero-point vibrational energy (Hartree): 0.114014
Internal energy at 0 K (Hartree): -361.736259
Internal energy at 298.15 K (Hartree): -361.729402
Enthalpy at 298.15 K (Hartree): -361.728458
Free energy at 298.15 K (Hartree): -361.767103
Heat capacity at 298.15 K (cal/mol K): 25.51
Atomization energy at 0 K (kcal/mol): -1339.2554356691
Atomization energy at 298.15 K (kcal/mol): -1347.3948549081
Atomization enthalpy at 298.15 K (kcal/mol): -1355.100037919
Atomization free energy at 298.15 K (kcal/mol): -1247.1019739651