Molecule SMILES: CC1COC2C1CC2=O
Rotational constants A, B, C (GHz): 3.36832, 1.33742, 1.13663
Dipole moment mu (Debye): 3.5043
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1116.7236
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -423.03869
Internal energy at 298.15 K (Hartree): -423.030562
Enthalpy at 298.15 K (Hartree): -423.029618
Free energy at 298.15 K (Hartree): -423.071847
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1869.599059582
Atomization energy at 298.15 K (kcal/mol): -1881.385561129
Atomization enthalpy at 298.15 K (kcal/mol): -1892.054469147
Atomization free energy at 298.15 K (kcal/mol): -1740.894453646