Molecule SMILES: c1c2cnoc2ncn1
Rotational constants A, B, C (GHz): 4.23863, 1.72394, 1.2255
Dipole moment mu (Debye): 2.8827
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 895.5089
Zero-point vibrational energy (Hartree): 0.081819
Internal energy at 0 K (Hartree): -431.701585
Internal energy at 298.15 K (Hartree): -431.696028
Enthalpy at 298.15 K (Hartree): -431.695083
Free energy at 298.15 K (Hartree): -431.731552
Heat capacity at 298.15 K (cal/mol K): 21.674
Atomization energy at 0 K (kcal/mol): -1349.611216696
Atomization energy at 298.15 K (kcal/mol): -1356.7899196561
Atomization enthalpy at 298.15 K (kcal/mol): -1363.30722813
Atomization free energy at 298.15 K (kcal/mol): -1265.034926167