Molecule SMILES: CC1OC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.78635, 1.52913, 1.09447
Dipole moment mu (Debye): 2.1325
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1123.6507
Zero-point vibrational energy (Hartree): 0.159236
Internal energy at 0 K (Hartree): -423.037551
Internal energy at 298.15 K (Hartree): -423.029361
Enthalpy at 298.15 K (Hartree): -423.028417
Free energy at 298.15 K (Hartree): -423.070432
Heat capacity at 298.15 K (cal/mol K): 31.739
Atomization energy at 0 K (kcal/mol): -1868.8843268311
Atomization energy at 298.15 K (kcal/mol): -1880.63192282
Atomization enthalpy at 298.15 K (kcal/mol): -1891.300830838
Atomization free energy at 298.15 K (kcal/mol): -1740.0065284111