Molecule SMILES: C1CC2C1C1COC2C1
Rotational constants A, B, C (GHz): 2.81281, 1.77615, 1.71383
Dipole moment mu (Debye): 1.564
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 937.8566
Zero-point vibrational energy (Hartree): 0.187174
Internal energy at 0 K (Hartree): -387.08764
Internal energy at 298.15 K (Hartree): -387.081032
Enthalpy at 298.15 K (Hartree): -387.080088
Free energy at 298.15 K (Hartree): -387.118364
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -2036.6488579811
Atomization energy at 298.15 K (kcal/mol): -2051.1669062051
Atomization enthalpy at 298.15 K (kcal/mol): -2063.021806233
Atomization free energy at 298.15 K (kcal/mol): -1893.3025845481