Molecule SMILES: CC12CC(=O)C1C1OC21
Rotational constants A, B, C (GHz): 2.45444, 1.83493, 1.34882
Dipole moment mu (Debye): 3.9528
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 981.9355
Zero-point vibrational energy (Hartree): 0.134215
Internal energy at 0 K (Hartree): -421.783413
Internal energy at 298.15 K (Hartree): -421.775749
Enthalpy at 298.15 K (Hartree): -421.774804
Free energy at 298.15 K (Hartree): -421.815393
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1709.7530645031
Atomization energy at 298.15 K (kcal/mol): -1720.0536247381
Atomization enthalpy at 298.15 K (kcal/mol): -1729.5359132371
Atomization free energy at 298.15 K (kcal/mol): -1593.680842246