Molecule SMILES: CC1OC2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.46744, 1.6239, 1.16988
Dipole moment mu (Debye): 2.2133
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1083.2392
Zero-point vibrational energy (Hartree): 0.158131
Internal energy at 0 K (Hartree): -422.999624
Internal energy at 298.15 K (Hartree): -422.991161
Enthalpy at 298.15 K (Hartree): -422.990217
Free energy at 298.15 K (Hartree): -423.033153
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1845.0847929881
Atomization energy at 298.15 K (kcal/mol): -1856.6610790201
Atomization enthalpy at 298.15 K (kcal/mol): -1867.329987038
Atomization free energy at 298.15 K (kcal/mol): -1716.6136204001