Molecule SMILES: CC1C2CC2OC1C=O
Rotational constants A, B, C (GHz): 2.14197, 1.80768, 1.36947
Dipole moment mu (Debye): 3.2678
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1029.94
Zero-point vibrational energy (Hartree): 0.15882
Internal energy at 0 K (Hartree): -423.018163
Internal energy at 298.15 K (Hartree): -423.009905
Enthalpy at 298.15 K (Hartree): -423.00896
Free energy at 298.15 K (Hartree): -423.05099
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1856.7181823391
Atomization energy at 298.15 K (kcal/mol): -1868.4231077161
Atomization enthalpy at 298.15 K (kcal/mol): -1879.091388225
Atomization free energy at 298.15 K (kcal/mol): -1727.8064984331