Molecule SMILES: CC1C=C(CC1O)C=O
Rotational constants A, B, C (GHz): 3.22777, 1.06557, 0.89585
Dipole moment mu (Debye): 3.0758
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1323.0115
Zero-point vibrational energy (Hartree): 0.158315
Internal energy at 0 K (Hartree): -423.055253
Internal energy at 298.15 K (Hartree): -423.046223
Enthalpy at 298.15 K (Hartree): -423.045279
Free energy at 298.15 K (Hartree): -423.089072
Heat capacity at 298.15 K (cal/mol K): 33.629
Atomization energy at 0 K (kcal/mol): -1879.9924911491
Atomization energy at 298.15 K (kcal/mol): -1891.2129795781
Atomization enthalpy at 298.15 K (kcal/mol): -1901.881887596
Atomization free energy at 298.15 K (kcal/mol): -1751.7032961711