Molecule SMILES: c1coc2c1occ2N
Rotational constants A, B, C (GHz): 3.297, 1.70727, 1.12646
Dipole moment mu (Debye): 1.4668
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 995.3039
Zero-point vibrational energy (Hartree): 0.103553
Internal energy at 0 K (Hartree): -436.700176
Internal energy at 298.15 K (Hartree): -436.693317
Enthalpy at 298.15 K (Hartree): -436.692372
Free energy at 298.15 K (Hartree): -436.731257
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1509.25954644
Atomization energy at 298.15 K (kcal/mol): -1517.398965679
Atomization enthalpy at 298.15 K (kcal/mol): -1525.102266163
Atomization free energy at 298.15 K (kcal/mol): -1412.371529331