Molecule SMILES: CC1COC2CC2C1=O
Rotational constants A, B, C (GHz): 2.15534, 1.83774, 1.30089
Dipole moment mu (Debye): 1.8934
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1043.1385
Zero-point vibrational energy (Hartree): 0.159938
Internal energy at 0 K (Hartree): -423.035109
Internal energy at 298.15 K (Hartree): -423.026984
Enthalpy at 298.15 K (Hartree): -423.02604
Free energy at 298.15 K (Hartree): -423.06772
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1867.351949853
Atomization energy at 298.15 K (kcal/mol): -1879.1403339271
Atomization enthalpy at 298.15 K (kcal/mol): -1889.809241945
Atomization free energy at 298.15 K (kcal/mol): -1738.304724003