Molecule SMILES: OCC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.71023, 1.44612, 1.24056
Dipole moment mu (Debye): 1.2796
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1012.6504
Zero-point vibrational energy (Hartree): 0.154225
Internal energy at 0 K (Hartree): -384.87179
Internal energy at 298.15 K (Hartree): -384.864084
Enthalpy at 298.15 K (Hartree): -384.86314
Free energy at 298.15 K (Hartree): -384.903834
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1668.71585843
Atomization energy at 298.15 K (kcal/mol): -1679.8779885221
Atomization enthalpy at 298.15 K (kcal/mol): -1689.954528044
Atomization free energy at 298.15 K (kcal/mol): -1548.439953382