Molecule SMILES: CCC1C2N1CCC2=O
Rotational constants A, B, C (GHz): 2.75547, 1.23595, 1.14329
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1194.5379
Zero-point vibrational energy (Hartree): 0.17137
Internal energy at 0 K (Hartree): -403.1517
Internal energy at 298.15 K (Hartree): -403.143103
Enthalpy at 298.15 K (Hartree): -403.142159
Free energy at 298.15 K (Hartree): -403.185277
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1928.242913177
Atomization energy at 298.15 K (kcal/mol): -1940.6236657471
Atomization enthalpy at 298.15 K (kcal/mol): -1951.88556977
Atomization free energy at 298.15 K (kcal/mol): -1793.064296888