Molecule SMILES: COC1C2CC1C(=O)C2
Rotational constants A, B, C (GHz): 3.21007, 1.23202, 1.08624
Dipole moment mu (Debye): 2.4074
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1173.8094
Zero-point vibrational energy (Hartree): 0.159782
Internal energy at 0 K (Hartree): -423.021443
Internal energy at 298.15 K (Hartree): -423.013418
Enthalpy at 298.15 K (Hartree): -423.012474
Free energy at 298.15 K (Hartree): -423.054168
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1858.776411859
Atomization energy at 298.15 K (kcal/mol): -1870.6275468331
Atomization enthalpy at 298.15 K (kcal/mol): -1881.296454851
Atomization free energy at 298.15 K (kcal/mol): -1729.8007220351