Molecule SMILES: CC1(O)CC1(C)C=O
Rotational constants A, B, C (GHz): 3.13968, 1.6531, 1.35339
Dipole moment mu (Debye): 4.268
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 975.4653
Zero-point vibrational energy (Hartree): 0.15032
Internal energy at 0 K (Hartree): -384.943519
Internal energy at 298.15 K (Hartree): -384.934358
Enthalpy at 298.15 K (Hartree): -384.933414
Free energy at 298.15 K (Hartree): -384.976687
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -1713.726451491
Atomization energy at 298.15 K (kcal/mol): -1723.975555988
Atomization enthalpy at 298.15 K (kcal/mol): -1734.05209551
Atomization free energy at 298.15 K (kcal/mol): -1594.155866559