Molecule SMILES: OCC1C2CC1C2
Rotational constants A, B, C (GHz): 6.05579, 1.83003, 1.77839
Dipole moment mu (Debye): 1.3371
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 775.4136
Zero-point vibrational energy (Hartree): 0.149811
Internal energy at 0 K (Hartree): -309.655144
Internal energy at 298.15 K (Hartree): -309.648625
Enthalpy at 298.15 K (Hartree): -309.647681
Free energy at 298.15 K (Hartree): -309.685724
Heat capacity at 298.15 K (cal/mol K): 24.971
Atomization energy at 0 K (kcal/mol): -1573.292447327
Atomization energy at 298.15 K (kcal/mol): -1584.310877858
Atomization enthalpy at 298.15 K (kcal/mol): -1593.795048884
Atomization free energy at 298.15 K (kcal/mol): -1461.48101118