Molecule SMILES: CC1CC2(CC=O)OC12
Rotational constants A, B, C (GHz): 4.47873, 0.87226, 0.82822
Dipole moment mu (Debye): 2.9127
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1432.7156
Zero-point vibrational energy (Hartree): 0.156728
Internal energy at 0 K (Hartree): -423.003049
Internal energy at 298.15 K (Hartree): -422.993948
Enthalpy at 298.15 K (Hartree): -422.993003
Free energy at 298.15 K (Hartree): -423.037795
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1847.234011313
Atomization energy at 298.15 K (kcal/mol): -1858.4099466031
Atomization enthalpy at 298.15 K (kcal/mol): -1869.078227112
Atomization free energy at 298.15 K (kcal/mol): -1719.5265171781