Molecule SMILES: CC12CC1(C=O)C1OC21
Rotational constants A, B, C (GHz): 2.61526, 1.61481, 1.35718
Dipole moment mu (Debye): 2.8278
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 997.4857
Zero-point vibrational energy (Hartree): 0.134284
Internal energy at 0 K (Hartree): -421.783776
Internal energy at 298.15 K (Hartree): -421.775709
Enthalpy at 298.15 K (Hartree): -421.774765
Free energy at 298.15 K (Hartree): -421.816223
Heat capacity at 298.15 K (cal/mol K): 30.58
Atomization energy at 0 K (kcal/mol): -1709.9808502701
Atomization energy at 298.15 K (kcal/mol): -1720.0285243781
Atomization enthalpy at 298.15 K (kcal/mol): -1729.5114403861
Atomization free energy at 298.15 K (kcal/mol): -1594.201674716