Molecule SMILES: COC12CC1C(=O)CC2
Rotational constants A, B, C (GHz): 3.74528, 1.13742, 1.0205
Dipole moment mu (Debye): 3.8967
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1214.8133
Zero-point vibrational energy (Hartree): 0.158802
Internal energy at 0 K (Hartree): -423.036948
Internal energy at 298.15 K (Hartree): -423.028412
Enthalpy at 298.15 K (Hartree): -423.027468
Free energy at 298.15 K (Hartree): -423.070225
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1868.5059389041
Atomization energy at 298.15 K (kcal/mol): -1880.0364167791
Atomization enthalpy at 298.15 K (kcal/mol): -1890.705324797
Atomization free energy at 298.15 K (kcal/mol): -1739.876634048