Molecule SMILES: CC1CCC(C)C1C=O
Rotational constants A, B, C (GHz): 1.85615, 1.62469, 1.0124
Dipole moment mu (Debye): 2.922
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1278.3732
Zero-point vibrational energy (Hartree): 0.205426
Internal energy at 0 K (Hartree): -388.323196
Internal energy at 298.15 K (Hartree): -388.313351
Enthalpy at 298.15 K (Hartree): -388.312407
Free energy at 298.15 K (Hartree): -388.358072
Heat capacity at 298.15 K (cal/mol K): 36.612
Atomization energy at 0 K (kcal/mol): -2184.1197480711
Atomization energy at 298.15 K (kcal/mol): -2198.3836551501
Atomization enthalpy at 298.15 K (kcal/mol): -2211.424547188
Atomization free energy at 298.15 K (kcal/mol): -2030.0079302341