Molecule SMILES: c1noc2n1nc(n2)O
Rotational constants A, B, C (GHz): 5.69218, 1.38336, 1.11289
Dipole moment mu (Debye): 0.6316
Isotropic polarizability alpha (Bohr^3): 58.07
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 954.4922
Zero-point vibrational energy (Hartree): 0.068631
Internal energy at 0 K (Hartree): -484.846152
Internal energy at 298.15 K (Hartree): -484.840216
Enthalpy at 298.15 K (Hartree): -484.839272
Free energy at 298.15 K (Hartree): -484.876506
Heat capacity at 298.15 K (cal/mol K): 22.707
Atomization energy at 0 K (kcal/mol): -1155.048286192
Atomization energy at 298.15 K (kcal/mol): -1161.099355479
Atomization enthalpy at 298.15 K (kcal/mol): -1167.024295457
Atomization free energy at 298.15 K (kcal/mol): -1076.836191941