Molecule SMILES: CC1CC2C1C2(O)C=O
Rotational constants A, B, C (GHz): 4.09116, 1.01878, 0.98843
Dipole moment mu (Debye): 2.5815
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1272.8722
Zero-point vibrational energy (Hartree): 0.157894
Internal energy at 0 K (Hartree): -423.012141
Internal energy at 298.15 K (Hartree): -423.003461
Enthalpy at 298.15 K (Hartree): -423.002517
Free energy at 298.15 K (Hartree): -423.04528
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1852.9393231411
Atomization energy at 298.15 K (kcal/mol): -1864.3794397201
Atomization enthalpy at 298.15 K (kcal/mol): -1875.0483477381
Atomization free energy at 298.15 K (kcal/mol): -1724.2234220431