Molecule SMILES: [NH3+]CCC1CC1C([O-])=O
Rotational constants A, B, C (GHz): 1.75831, 1.29895, 0.93076
Dipole moment mu (Debye): 3.1454
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1369.6753
Zero-point vibrational energy (Hartree): 0.166532
Internal energy at 0 K (Hartree): -440.287822
Internal energy at 298.15 K (Hartree): -440.276133
Enthalpy at 298.15 K (Hartree): -440.275188
Free energy at 298.15 K (Hartree): -440.325832
Heat capacity at 298.15 K (cal/mol K): 40.299
Atomization energy at 0 K (kcal/mol): -1876.9848405121
Atomization energy at 298.15 K (kcal/mol): -1887.4247077451
Atomization enthalpy at 298.15 K (kcal/mol): -1898.6859842591
Atomization free energy at 298.15 K (kcal/mol): -1744.3319479481