Molecule SMILES: CC12C=CCC1(O)C2O
Rotational constants A, B, C (GHz): 2.35132, 1.66085, 1.35934
Dipole moment mu (Debye): 2.0101
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1038.837
Zero-point vibrational energy (Hartree): 0.158451
Internal energy at 0 K (Hartree): -423.016907
Internal energy at 298.15 K (Hartree): -423.008231
Enthalpy at 298.15 K (Hartree): -423.007286
Free energy at 298.15 K (Hartree): -423.049461
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -1855.9300310351
Atomization energy at 298.15 K (kcal/mol): -1867.3726576501
Atomization enthalpy at 298.15 K (kcal/mol): -1878.0409381591
Atomization free energy at 298.15 K (kcal/mol): -1726.8470371721