Molecule SMILES: CC1C2COC1CCC2
Rotational constants A, B, C (GHz): 2.45923, 1.60721, 1.50856
Dipole moment mu (Debye): 1.5197
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1060.9231
Zero-point vibrational energy (Hartree): 0.209645
Internal energy at 0 K (Hartree): -388.321989
Internal energy at 298.15 K (Hartree): -388.314103
Enthalpy at 298.15 K (Hartree): -388.313159
Free energy at 298.15 K (Hartree): -388.353763
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -2183.362344708
Atomization energy at 298.15 K (kcal/mol): -2198.855541918
Atomization enthalpy at 298.15 K (kcal/mol): -2211.896433956
Atomization free energy at 298.15 K (kcal/mol): -2027.3039939531