Molecule SMILES: COCCn1cccn1
Rotational constants A, B, C (GHz): 3.7248, 0.96562, 0.85129
Dipole moment mu (Debye): 2.507
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1402.7813
Zero-point vibrational energy (Hartree): 0.160479
Internal energy at 0 K (Hartree): -419.214999
Internal energy at 298.15 K (Hartree): -419.206141
Enthalpy at 298.15 K (Hartree): -419.205197
Free energy at 298.15 K (Hartree): -419.250424
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1819.359434024
Atomization energy at 298.15 K (kcal/mol): -1830.6872264921
Atomization enthalpy at 298.15 K (kcal/mol): -1841.35613451
Atomization free energy at 298.15 K (kcal/mol): -1691.717828334