Molecule SMILES: CC12CC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.83132, 2.67361, 1.75545
Dipole moment mu (Debye): 2.6614
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 783.1557
Zero-point vibrational energy (Hartree): 0.13036
Internal energy at 0 K (Hartree): -383.742999
Internal energy at 298.15 K (Hartree): -383.736056
Enthalpy at 298.15 K (Hartree): -383.735112
Free energy at 298.15 K (Hartree): -383.773909
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1588.2409667251
Atomization energy at 298.15 K (kcal/mol): -1598.1047806961
Atomization enthalpy at 298.15 K (kcal/mol): -1606.995328208
Atomization free energy at 298.15 K (kcal/mol): -1480.6244282431