Molecule SMILES: COc1coc(n1)CO
Rotational constants A, B, C (GHz): 3.01215, 1.16606, 0.84982
Dipole moment mu (Debye): 1.3873
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1301.2785
Zero-point vibrational energy (Hartree): 0.123374
Internal energy at 0 K (Hartree): -475.037019
Internal energy at 298.15 K (Hartree): -475.027928
Enthalpy at 298.15 K (Hartree): -475.026984
Free energy at 298.15 K (Hartree): -475.072439
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1583.6130878501
Atomization energy at 298.15 K (kcal/mol): -1592.12838498
Atomization enthalpy at 298.15 K (kcal/mol): -1601.018304983
Atomization free energy at 298.15 K (kcal/mol): -1475.820846848