Molecule SMILES: CC1(C=O)C2C3CC3C12
Rotational constants A, B, C (GHz): 3.98345, 1.20581, 1.07226
Dipole moment mu (Debye): 3.195
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1153.0087
Zero-point vibrational energy (Hartree): 0.158662
Internal energy at 0 K (Hartree): -385.820717
Internal energy at 298.15 K (Hartree): -385.812723
Enthalpy at 298.15 K (Hartree): -385.811779
Free energy at 298.15 K (Hartree): -385.852949
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1869.4948930881
Atomization energy at 298.15 K (kcal/mol): -1881.36610835
Atomization enthalpy at 298.15 K (kcal/mol): -1892.035016368
Atomization free energy at 298.15 K (kcal/mol): -1740.465864999