Molecule SMILES: CC1(O)CC1(C)CC=O
Rotational constants A, B, C (GHz): 3.09728, 0.98036, 0.8654
Dipole moment mu (Debye): 4.0334
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1404.6304
Zero-point vibrational energy (Hartree): 0.178192
Internal energy at 0 K (Hartree): -424.226395
Internal energy at 298.15 K (Hartree): -424.215823
Enthalpy at 298.15 K (Hartree): -424.214879
Free energy at 298.15 K (Hartree): -424.262034
Heat capacity at 298.15 K (cal/mol K): 38.663
Atomization energy at 0 K (kcal/mol): -1987.0430165131
Atomization energy at 298.15 K (kcal/mol): -1999.072991552
Atomization enthalpy at 298.15 K (kcal/mol): -2010.92789158
Atomization free energy at 298.15 K (kcal/mol): -1846.5249261431