Molecule SMILES: CC1(O)CC=CC1O
Rotational constants A, B, C (GHz): 2.46353, 2.30615, 1.61336
Dipole moment mu (Debye): 1.6086
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 872.4722
Zero-point vibrational energy (Hartree): 0.153101
Internal energy at 0 K (Hartree): -384.948722
Internal energy at 298.15 K (Hartree): -384.94065
Enthalpy at 298.15 K (Hartree): -384.939706
Free energy at 298.15 K (Hartree): -384.980579
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1716.991380818
Atomization energy at 298.15 K (kcal/mol): -1727.923842616
Atomization enthalpy at 298.15 K (kcal/mol): -1738.000382138
Atomization free energy at 298.15 K (kcal/mol): -1596.598131587