Molecule SMILES: CC1C2COC(C2)C1=O
Rotational constants A, B, C (GHz): 2.35013, 1.85463, 1.45789
Dipole moment mu (Debye): 3.5865
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 984.7782
Zero-point vibrational energy (Hartree): 0.161097
Internal energy at 0 K (Hartree): -423.054921
Internal energy at 298.15 K (Hartree): -423.047317
Enthalpy at 298.15 K (Hartree): -423.046373
Free energy at 298.15 K (Hartree): -423.086858
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1879.784158161
Atomization energy at 298.15 K (kcal/mol): -1891.8994744241
Atomization enthalpy at 298.15 K (kcal/mol): -1902.5683824421
Atomization free energy at 298.15 K (kcal/mol): -1750.313991245