Molecule SMILES: OCC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.36414, 1.02287, 0.99379
Dipole moment mu (Debye): 1.2959
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1281.6008
Zero-point vibrational energy (Hartree): 0.184978
Internal energy at 0 K (Hartree): -387.042212
Internal energy at 298.15 K (Hartree): -387.034474
Enthalpy at 298.15 K (Hartree): -387.03353
Free energy at 298.15 K (Hartree): -387.074532
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -2008.1423791291
Atomization energy at 298.15 K (kcal/mol): -2021.9513421831
Atomization enthalpy at 298.15 K (kcal/mol): -2033.806242211
Atomization free energy at 298.15 K (kcal/mol): -1865.79761006