Molecule SMILES: c1c2cnoc2oc1N
Rotational constants A, B, C (GHz): 5.41694, 1.29136, 1.0487
Dipole moment mu (Debye): 3.437
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1044.6662
Zero-point vibrational energy (Hartree): 0.091107
Internal energy at 0 K (Hartree): -452.730617
Internal energy at 298.15 K (Hartree): -452.72383
Enthalpy at 298.15 K (Hartree): -452.722886
Free energy at 298.15 K (Hartree): -452.761895
Heat capacity at 298.15 K (cal/mol K): 25.867
Atomization energy at 0 K (kcal/mol): -1379.757376565
Atomization energy at 298.15 K (kcal/mol): -1387.0527961991
Atomization enthalpy at 298.15 K (kcal/mol): -1394.163728187
Atomization free energy at 298.15 K (kcal/mol): -1289.370352696