Molecule SMILES: CC1COC11CC1C=O
Rotational constants A, B, C (GHz): 2.69867, 1.10569, 1.0173
Dipole moment mu (Debye): 3.6444
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1270.846
Zero-point vibrational energy (Hartree): 0.157111
Internal energy at 0 K (Hartree): -423.004986
Internal energy at 298.15 K (Hartree): -422.995933
Enthalpy at 298.15 K (Hartree): -422.994989
Free energy at 298.15 K (Hartree): -423.039376
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1848.449496246
Atomization energy at 298.15 K (kcal/mol): -1859.655551968
Atomization enthalpy at 298.15 K (kcal/mol): -1870.324459986
Atomization free energy at 298.15 K (kcal/mol): -1720.518608907