Molecule SMILES: CC1(CC1)COC=O
Rotational constants A, B, C (GHz): 4.94737, 1.0497, 0.98582
Dipole moment mu (Debye): 4.0326
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1214.2721
Zero-point vibrational energy (Hartree): 0.152136
Internal energy at 0 K (Hartree): -384.953338
Internal energy at 298.15 K (Hartree): -384.944634
Enthalpy at 298.15 K (Hartree): -384.94369
Free energy at 298.15 K (Hartree): -384.987424
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1719.887962362
Atomization energy at 298.15 K (kcal/mol): -1730.423838472
Atomization enthalpy at 298.15 K (kcal/mol): -1740.500377994
Atomization free energy at 298.15 K (kcal/mol): -1600.893430692