Molecule SMILES: CC1CC1C1(CO)CC1
Rotational constants A, B, C (GHz): 2.49143, 1.13476, 1.06515
Dipole moment mu (Debye): 1.4225
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1310.1354
Zero-point vibrational energy (Hartree): 0.204716
Internal energy at 0 K (Hartree): -388.255641
Internal energy at 298.15 K (Hartree): -388.245625
Enthalpy at 298.15 K (Hartree): -388.24468
Free energy at 298.15 K (Hartree): -388.290723
Heat capacity at 298.15 K (cal/mol K): 37.961
Atomization energy at 0 K (kcal/mol): -2141.7283775761
Atomization energy at 298.15 K (kcal/mol): -2155.8849806161
Atomization enthalpy at 298.15 K (kcal/mol): -2168.925245145
Atomization free energy at 298.15 K (kcal/mol): -1987.7458265931