Molecule SMILES: COC12CC1(C)C(=O)C2
Rotational constants A, B, C (GHz): 2.83512, 1.28586, 1.05268
Dipole moment mu (Debye): 3.5493
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1203.2232
Zero-point vibrational energy (Hartree): 0.156728
Internal energy at 0 K (Hartree): -423.011048
Internal energy at 298.15 K (Hartree): -423.001652
Enthalpy at 298.15 K (Hartree): -423.000707
Free energy at 298.15 K (Hartree): -423.045388
Heat capacity at 298.15 K (cal/mol K): 34.239
Atomization energy at 0 K (kcal/mol): -1852.2534558041
Atomization energy at 298.15 K (kcal/mol): -1863.244275939
Atomization enthalpy at 298.15 K (kcal/mol): -1873.912556448
Atomization free energy at 298.15 K (kcal/mol): -1724.2911930151