Molecule SMILES: CC1CC(O)C=C1C
Rotational constants A, B, C (GHz): 3.11824, 1.60416, 1.17124
Dipole moment mu (Debye): 2.0357
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1078.8479
Zero-point vibrational energy (Hartree): 0.176581
Internal energy at 0 K (Hartree): -349.027551
Internal energy at 298.15 K (Hartree): -349.018819
Enthalpy at 298.15 K (Hartree): -349.017875
Free energy at 298.15 K (Hartree): -349.06059
Heat capacity at 298.15 K (cal/mol K): 32.93
Atomization energy at 0 K (kcal/mol): -1902.7905206281
Atomization energy at 298.15 K (kcal/mol): -1915.0865594831
Atomization enthalpy at 298.15 K (kcal/mol): -1926.349091015
Atomization free energy at 298.15 K (kcal/mol): -1770.024048935