Molecule SMILES: CC12CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.98345, 2.02552, 1.5146
Dipole moment mu (Debye): 3.9658
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 869.7947
Zero-point vibrational energy (Hartree): 0.12829
Internal energy at 0 K (Hartree): -383.731985
Internal energy at 298.15 K (Hartree): -383.723744
Enthalpy at 298.15 K (Hartree): -383.7228
Free energy at 298.15 K (Hartree): -383.764702
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1581.3295825991
Atomization energy at 298.15 K (kcal/mol): -1590.3788898881
Atomization enthalpy at 298.15 K (kcal/mol): -1599.2694374
Atomization free energy at 298.15 K (kcal/mol): -1474.84695288