Molecule SMILES: CC1CC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.42726, 1.68769, 1.15089
Dipole moment mu (Debye): 1.7895
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1091.5831
Zero-point vibrational energy (Hartree): 0.159888
Internal energy at 0 K (Hartree): -423.043844
Internal energy at 298.15 K (Hartree): -423.035795
Enthalpy at 298.15 K (Hartree): -423.034851
Free energy at 298.15 K (Hartree): -423.076559
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1872.833240968
Atomization energy at 298.15 K (kcal/mol): -1884.669315726
Atomization enthalpy at 298.15 K (kcal/mol): -1895.3382237441
Atomization free energy at 298.15 K (kcal/mol): -1743.851276054