Molecule SMILES: CC1C2OCC(=O)C12C
Rotational constants A, B, C (GHz): 2.0108, 1.76347, 1.41314
Dipole moment mu (Debye): 2.1214
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1050.7051
Zero-point vibrational energy (Hartree): 0.157826
Internal energy at 0 K (Hartree): -423.038238
Internal energy at 298.15 K (Hartree): -423.029226
Enthalpy at 298.15 K (Hartree): -423.028282
Free energy at 298.15 K (Hartree): -423.071858
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1869.315425514
Atomization energy at 298.15 K (kcal/mol): -1880.547209105
Atomization enthalpy at 298.15 K (kcal/mol): -1891.216117123
Atomization free energy at 298.15 K (kcal/mol): -1740.9013562451