Molecule SMILES: CC1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 4.55194, 1.2822, 1.03909
Dipole moment mu (Debye): 3.4374
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1130.5096
Zero-point vibrational energy (Hartree): 0.153809
Internal energy at 0 K (Hartree): -347.841573
Internal energy at 298.15 K (Hartree): -347.833641
Enthalpy at 298.15 K (Hartree): -347.832697
Free energy at 298.15 K (Hartree): -347.874067
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1786.43027174
Atomization energy at 298.15 K (kcal/mol): -1797.4512123071
Atomization enthalpy at 298.15 K (kcal/mol): -1807.527751829
Atomization free energy at 298.15 K (kcal/mol): -1666.6927694141