Molecule SMILES: C[NH2+]CC1CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.47499, 1.18743, 0.91498
Dipole moment mu (Debye): 6.7719
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1327.1518
Zero-point vibrational energy (Hartree): 0.171783
Internal energy at 0 K (Hartree): -440.301939
Internal energy at 298.15 K (Hartree): -440.292791
Enthalpy at 298.15 K (Hartree): -440.291847
Free energy at 298.15 K (Hartree): -440.336214
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1885.8433850651
Atomization energy at 298.15 K (kcal/mol): -1897.8777526671
Atomization enthalpy at 298.15 K (kcal/mol): -1909.1396566901
Atomization free energy at 298.15 K (kcal/mol): -1750.8467463861