Molecule SMILES: CC1CCN2CC2C1=O
Rotational constants A, B, C (GHz): 2.12687, 1.79905, 1.28306
Dipole moment mu (Debye): 2.7333
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1070.4547
Zero-point vibrational energy (Hartree): 0.172184
Internal energy at 0 K (Hartree): -403.148965
Internal energy at 298.15 K (Hartree): -403.14067
Enthalpy at 298.15 K (Hartree): -403.139725
Free energy at 298.15 K (Hartree): -403.181828
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1926.526676062
Atomization energy at 298.15 K (kcal/mol): -1939.0969363501
Atomization enthalpy at 298.15 K (kcal/mol): -1950.358212864
Atomization free energy at 298.15 K (kcal/mol): -1790.900018347