Molecule SMILES: CC1COC2CC12C=O
Rotational constants A, B, C (GHz): 2.46783, 1.51623, 1.13188
Dipole moment mu (Debye): 2.8969
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1121.8105
Zero-point vibrational energy (Hartree): 0.158869
Internal energy at 0 K (Hartree): -423.031008
Internal energy at 298.15 K (Hartree): -423.022575
Enthalpy at 298.15 K (Hartree): -423.02163
Free energy at 298.15 K (Hartree): -423.063925
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1864.7785354441
Atomization energy at 298.15 K (kcal/mol): -1876.3736467461
Atomization enthalpy at 298.15 K (kcal/mol): -1887.041927255
Atomization free energy at 298.15 K (kcal/mol): -1735.923327348