Molecule SMILES: O=COC12CCC1CC2
Rotational constants A, B, C (GHz): 3.36446, 1.12675, 0.98274
Dipole moment mu (Debye): 4.1393
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1243.7596
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -423.024389
Internal energy at 298.15 K (Hartree): -423.015731
Enthalpy at 298.15 K (Hartree): -423.014786
Free energy at 298.15 K (Hartree): -423.059769
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1860.625053373
Atomization energy at 298.15 K (kcal/mol): -1872.0789751501
Atomization enthalpy at 298.15 K (kcal/mol): -1882.747255659
Atomization free energy at 298.15 K (kcal/mol): -1733.315399944