Molecule SMILES: COC12CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.35846, 1.19335, 1.00828
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1213.505
Zero-point vibrational energy (Hartree): 0.158253
Internal energy at 0 K (Hartree): -423.035529
Internal energy at 298.15 K (Hartree): -423.027
Enthalpy at 298.15 K (Hartree): -423.026056
Free energy at 298.15 K (Hartree): -423.068834
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1867.6155036331
Atomization energy at 298.15 K (kcal/mol): -1879.150374071
Atomization enthalpy at 298.15 K (kcal/mol): -1889.819282089
Atomization free energy at 298.15 K (kcal/mol): -1739.003769029