Molecule SMILES: OC1COC2COC1C2
Rotational constants A, B, C (GHz): 2.6475, 1.74316, 1.51558
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 950.8169
Zero-point vibrational energy (Hartree): 0.162285
Internal energy at 0 K (Hartree): -460.16343
Internal energy at 298.15 K (Hartree): -460.156176
Enthalpy at 298.15 K (Hartree): -460.155232
Free energy at 298.15 K (Hartree): -460.19477
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1811.1986794791
Atomization energy at 298.15 K (kcal/mol): -1823.5329963831
Atomization enthalpy at 298.15 K (kcal/mol): -1834.201904401
Atomization free energy at 298.15 K (kcal/mol): -1681.097866018