Molecule SMILES: CC12CC1C(=O)C2O
Rotational constants A, B, C (GHz): 3.04917, 1.93824, 1.53653
Dipole moment mu (Debye): 2.3914
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 875.154
Zero-point vibrational energy (Hartree): 0.129129
Internal energy at 0 K (Hartree): -383.730241
Internal energy at 298.15 K (Hartree): -383.722363
Enthalpy at 298.15 K (Hartree): -383.721419
Free energy at 298.15 K (Hartree): -383.762235
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1580.235206903
Atomization energy at 298.15 K (kcal/mol): -1589.512299959
Atomization enthalpy at 298.15 K (kcal/mol): -1598.402847471
Atomization free energy at 298.15 K (kcal/mol): -1473.298888177