Molecule SMILES: CC1CC1C1CC1C=O
Rotational constants A, B, C (GHz): 3.38808, 0.87974, 0.76076
Dipole moment mu (Debye): 3.4989
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1538.1735
Zero-point vibrational energy (Hartree): 0.181147
Internal energy at 0 K (Hartree): -387.077242
Internal energy at 298.15 K (Hartree): -387.067735
Enthalpy at 298.15 K (Hartree): -387.066791
Free energy at 298.15 K (Hartree): -387.112444
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -2030.1240193991
Atomization energy at 298.15 K (kcal/mol): -2042.8229190321
Atomization enthalpy at 298.15 K (kcal/mol): -2054.67781906
Atomization free energy at 298.15 K (kcal/mol): -1889.5877312681