Molecule SMILES: COC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.6436, 1.48344, 1.39278
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1046.9894
Zero-point vibrational energy (Hartree): 0.159828
Internal energy at 0 K (Hartree): -460.122527
Internal energy at 298.15 K (Hartree): -460.114392
Enthalpy at 298.15 K (Hartree): -460.113448
Free energy at 298.15 K (Hartree): -460.155493
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1785.5316788521
Atomization energy at 298.15 K (kcal/mol): -1797.313160327
Atomization enthalpy at 298.15 K (kcal/mol): -1807.982068345
Atomization free energy at 298.15 K (kcal/mol): -1656.4511950251