Molecule SMILES: CC1C2OC(C12)C(C)=O
Rotational constants A, B, C (GHz): 3.63667, 1.0902, 0.98481
Dipole moment mu (Debye): 3.4915
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1274.1034
Zero-point vibrational energy (Hartree): 0.156687
Internal energy at 0 K (Hartree): -422.998968
Internal energy at 298.15 K (Hartree): -422.989767
Enthalpy at 298.15 K (Hartree): -422.988823
Free energy at 298.15 K (Hartree): -423.033519
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1844.6731470841
Atomization energy at 298.15 K (kcal/mol): -1855.786331474
Atomization enthalpy at 298.15 K (kcal/mol): -1866.455239492
Atomization free energy at 298.15 K (kcal/mol): -1716.843288694