Molecule SMILES: CC12CC(=O)C1COC2
Rotational constants A, B, C (GHz): 2.27474, 1.7327, 1.26308
Dipole moment mu (Debye): 3.1481
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1057.4295
Zero-point vibrational energy (Hartree): 0.159139
Internal energy at 0 K (Hartree): -423.044153
Internal energy at 298.15 K (Hartree): -423.035992
Enthalpy at 298.15 K (Hartree): -423.035047
Free energy at 298.15 K (Hartree): -423.077144
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1873.0271412491
Atomization energy at 298.15 K (kcal/mol): -1884.7929349991
Atomization enthalpy at 298.15 K (kcal/mol): -1895.4612155081
Atomization free energy at 298.15 K (kcal/mol): -1744.218368819