Molecule SMILES: CC1COC2CC1C2
Rotational constants A, B, C (GHz): 3.35498, 2.06127, 1.67096
Dipole moment mu (Debye): 1.4229
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 870.5039
Zero-point vibrational energy (Hartree): 0.179635
Internal energy at 0 K (Hartree): -348.995512
Internal energy at 298.15 K (Hartree): -348.988533
Enthalpy at 298.15 K (Hartree): -348.987589
Free energy at 298.15 K (Hartree): -349.026199
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1882.6857597771
Atomization energy at 298.15 K (kcal/mol): -1896.0818219091
Atomization enthalpy at 298.15 K (kcal/mol): -1907.344353441
Atomization free energy at 298.15 K (kcal/mol): -1748.4433869161