Molecule SMILES: CC12COC1C2(C)C=O
Rotational constants A, B, C (GHz): 2.3761, 1.59664, 1.25944
Dipole moment mu (Debye): 2.2121
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1077.3141
Zero-point vibrational energy (Hartree): 0.156896
Internal energy at 0 K (Hartree): -422.998805
Internal energy at 298.15 K (Hartree): -422.989763
Enthalpy at 298.15 K (Hartree): -422.988818
Free energy at 298.15 K (Hartree): -423.032026
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -1844.5708631171
Atomization energy at 298.15 K (kcal/mol): -1855.783821438
Atomization enthalpy at 298.15 K (kcal/mol): -1866.452101947
Atomization free energy at 298.15 K (kcal/mol): -1715.906417757