Molecule SMILES: CC1=CCC(=O)CC1O
Rotational constants A, B, C (GHz): 2.64236, 1.38772, 1.04533
Dipole moment mu (Debye): 2.9252
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1181.5635
Zero-point vibrational energy (Hartree): 0.158671
Internal energy at 0 K (Hartree): -423.064404
Internal energy at 298.15 K (Hartree): -423.055452
Enthalpy at 298.15 K (Hartree): -423.054508
Free energy at 298.15 K (Hartree): -423.098163
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1885.7348260081
Atomization energy at 298.15 K (kcal/mol): -1897.0042601391
Atomization enthalpy at 298.15 K (kcal/mol): -1907.673168157
Atomization free energy at 298.15 K (kcal/mol): -1757.4079804901