Molecule SMILES: OC1C2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 3.78992, 1.73509, 1.58645
Dipole moment mu (Debye): 1.1552
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 862.4578
Zero-point vibrational energy (Hartree): 0.139395
Internal energy at 0 K (Hartree): -421.798538
Internal energy at 298.15 K (Hartree): -421.7926
Enthalpy at 298.15 K (Hartree): -421.791656
Free energy at 298.15 K (Hartree): -421.828531
Heat capacity at 298.15 K (cal/mol K): 25.858
Atomization energy at 0 K (kcal/mol): -1719.2441381281
Atomization energy at 298.15 K (kcal/mol): -1730.627778897
Atomization enthalpy at 298.15 K (kcal/mol): -1740.110694905
Atomization free energy at 298.15 K (kcal/mol): -1601.9250554881