Molecule SMILES: C1CC2C1C21CCOC1
Rotational constants A, B, C (GHz): 3.82452, 1.20743, 1.10304
Dipole moment mu (Debye): 1.5302
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1179.3778
Zero-point vibrational energy (Hartree): 0.184833
Internal energy at 0 K (Hartree): -387.061258
Internal energy at 298.15 K (Hartree): -387.053502
Enthalpy at 298.15 K (Hartree): -387.052558
Free energy at 298.15 K (Hartree): -387.093915
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -2020.0939155431
Atomization energy at 298.15 K (kcal/mol): -2033.8915834351
Atomization enthalpy at 298.15 K (kcal/mol): -2045.746483463
Atomization free energy at 298.15 K (kcal/mol): -1877.9606170071