Molecule SMILES: CC1=CCC(C=O)C1O
Rotational constants A, B, C (GHz): 3.02644, 1.247, 0.99537
Dipole moment mu (Debye): 2.6489
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1220.3419
Zero-point vibrational energy (Hartree): 0.158129
Internal energy at 0 K (Hartree): -423.052697
Internal energy at 298.15 K (Hartree): -423.043502
Enthalpy at 298.15 K (Hartree): -423.042558
Free energy at 298.15 K (Hartree): -423.087104
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1878.3885781451
Atomization energy at 298.15 K (kcal/mol): -1889.5055275891
Atomization enthalpy at 298.15 K (kcal/mol): -1900.174435607
Atomization free energy at 298.15 K (kcal/mol): -1750.4683584591