Molecule SMILES: CC1CC(=O)C(O)C=C1
Rotational constants A, B, C (GHz): 2.42327, 1.37169, 1.07889
Dipole moment mu (Debye): 4.1174
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1189.677
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -423.053972
Internal energy at 298.15 K (Hartree): -423.045023
Enthalpy at 298.15 K (Hartree): -423.044079
Free energy at 298.15 K (Hartree): -423.08777
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1879.1886521201
Atomization energy at 298.15 K (kcal/mol): -1890.459968778
Atomization enthalpy at 298.15 K (kcal/mol): -1901.1288767961
Atomization free energy at 298.15 K (kcal/mol): -1750.886279453