Molecule SMILES: CC(C=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.72972, 1.25971, 1.03907
Dipole moment mu (Debye): 2.6698
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1231.4601
Zero-point vibrational energy (Hartree): 0.181776
Internal energy at 0 K (Hartree): -387.054735
Internal energy at 298.15 K (Hartree): -387.045812
Enthalpy at 298.15 K (Hartree): -387.044868
Free energy at 298.15 K (Hartree): -387.089342
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -2016.000674336
Atomization energy at 298.15 K (kcal/mol): -2029.066039225
Atomization enthalpy at 298.15 K (kcal/mol): -2040.920939253
Atomization free energy at 298.15 K (kcal/mol): -1875.09101835