Molecule SMILES: COC12CC1C(C)C2=O
Rotational constants A, B, C (GHz): 2.97731, 1.30979, 1.04037
Dipole moment mu (Debye): 2.5999
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1206.0262
Zero-point vibrational energy (Hartree): 0.157185
Internal energy at 0 K (Hartree): -423.005588
Internal energy at 298.15 K (Hartree): -422.99632
Enthalpy at 298.15 K (Hartree): -422.995375
Free energy at 298.15 K (Hartree): -423.03972
Heat capacity at 298.15 K (cal/mol K): 33.853
Atomization energy at 0 K (kcal/mol): -1848.8272566641
Atomization energy at 298.15 K (kcal/mol): -1859.8983979511
Atomization enthalpy at 298.15 K (kcal/mol): -1870.56667846
Atomization free energy at 298.15 K (kcal/mol): -1720.7344720031