Molecule SMILES: CC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.84573, 2.69879, 1.77852
Dipole moment mu (Debye): 4.2258
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 776.6582
Zero-point vibrational energy (Hartree): 0.131618
Internal energy at 0 K (Hartree): -383.765782
Internal energy at 298.15 K (Hartree): -383.759124
Enthalpy at 298.15 K (Hartree): -383.75818
Free energy at 298.15 K (Hartree): -383.796333
Heat capacity at 298.15 K (cal/mol K): 26.118
Atomization energy at 0 K (kcal/mol): -1602.5375042721
Atomization energy at 298.15 K (kcal/mol): -1612.580158308
Atomization enthalpy at 298.15 K (kcal/mol): -1621.47070582
Atomization free energy at 298.15 K (kcal/mol): -1494.6956900591