Molecule SMILES: CC1(CO)CC1C1CC1
Rotational constants A, B, C (GHz): 3.61638, 0.83654, 0.81522
Dipole moment mu (Debye): 1.277
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1545.9666
Zero-point vibrational energy (Hartree): 0.204325
Internal energy at 0 K (Hartree): -388.260716
Internal energy at 298.15 K (Hartree): -388.250513
Enthalpy at 298.15 K (Hartree): -388.249569
Free energy at 298.15 K (Hartree): -388.29612
Heat capacity at 298.15 K (cal/mol K): 38.139
Atomization energy at 0 K (kcal/mol): -2144.9129857511
Atomization energy at 298.15 K (kcal/mol): -2158.952244608
Atomization enthalpy at 298.15 K (kcal/mol): -2171.993136646
Atomization free energy at 298.15 K (kcal/mol): -1991.132492666