Molecule SMILES: CC1CC(O)C(C)=C1
Rotational constants A, B, C (GHz): 3.18158, 1.59941, 1.17634
Dipole moment mu (Debye): 1.3893
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1082.9404
Zero-point vibrational energy (Hartree): 0.176551
Internal energy at 0 K (Hartree): -349.028396
Internal energy at 298.15 K (Hartree): -349.019632
Enthalpy at 298.15 K (Hartree): -349.018688
Free energy at 298.15 K (Hartree): -349.061493
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1903.320765733
Atomization energy at 298.15 K (kcal/mol): -1915.5967243001
Atomization enthalpy at 298.15 K (kcal/mol): -1926.859255832
Atomization free energy at 298.15 K (kcal/mol): -1770.590689562