Molecule SMILES: COC1COCCO1
Rotational constants A, B, C (GHz): 4.40961, 1.489, 1.19011
Dipole moment mu (Debye): 1.2242
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1021.3122
Zero-point vibrational energy (Hartree): 0.154413
Internal energy at 0 K (Hartree): -422.064151
Internal energy at 298.15 K (Hartree): -422.05635
Enthalpy at 298.15 K (Hartree): -422.055406
Free energy at 298.15 K (Hartree): -422.096388
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1652.748264416
Atomization energy at 298.15 K (kcal/mol): -1663.850153644
Atomization enthalpy at 298.15 K (kcal/mol): -1673.926693166
Atomization free energy at 298.15 K (kcal/mol): -1532.337444933