Molecule SMILES: CCC1N2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.52033, 1.50917, 1.13452
Dipole moment mu (Debye): 1.91
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1148.7795
Zero-point vibrational energy (Hartree): 0.172423
Internal energy at 0 K (Hartree): -403.132698
Internal energy at 298.15 K (Hartree): -403.124617
Enthalpy at 298.15 K (Hartree): -403.123672
Free energy at 298.15 K (Hartree): -403.165485
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1916.318987159
Atomization energy at 298.15 K (kcal/mol): -1929.0235343731
Atomization enthalpy at 298.15 K (kcal/mol): -1940.284810887
Atomization free energy at 298.15 K (kcal/mol): -1780.64463876