Molecule SMILES: C1CC2(CC1=O)COC2
Rotational constants A, B, C (GHz): 3.73268, 1.09882, 1.01694
Dipole moment mu (Debye): 1.7902
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1208.1481
Zero-point vibrational energy (Hartree): 0.159539
Internal energy at 0 K (Hartree): -423.037433
Internal energy at 298.15 K (Hartree): -423.029311
Enthalpy at 298.15 K (Hartree): -423.028367
Free energy at 298.15 K (Hartree): -423.071066
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1868.8102807691
Atomization energy at 298.15 K (kcal/mol): -1880.60054737
Atomization enthalpy at 298.15 K (kcal/mol): -1891.269455388
Atomization free energy at 298.15 K (kcal/mol): -1740.4043691171