Molecule SMILES: CC1C=CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.37582, 1.52571, 1.19384
Dipole moment mu (Debye): 1.4913
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1114.9611
Zero-point vibrational energy (Hartree): 0.158859
Internal energy at 0 K (Hartree): -423.055864
Internal energy at 298.15 K (Hartree): -423.047004
Enthalpy at 298.15 K (Hartree): -423.04606
Free energy at 298.15 K (Hartree): -423.089335
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1880.3758991481
Atomization energy at 298.15 K (kcal/mol): -1891.7030641071
Atomization enthalpy at 298.15 K (kcal/mol): -1902.3719721251
Atomization free energy at 298.15 K (kcal/mol): -1751.8683310381