Molecule SMILES: c1noc2n1c(nn2)O
Rotational constants A, B, C (GHz): 3.72091, 1.73986, 1.18552
Dipole moment mu (Debye): 4.8143
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 902.5151
Zero-point vibrational energy (Hartree): 0.067829
Internal energy at 0 K (Hartree): -484.825785
Internal energy at 298.15 K (Hartree): -484.819661
Enthalpy at 298.15 K (Hartree): -484.818717
Free energy at 298.15 K (Hartree): -484.856326
Heat capacity at 298.15 K (cal/mol K): 23.274
Atomization energy at 0 K (kcal/mol): -1142.267810389
Atomization energy at 298.15 K (kcal/mol): -1148.200907984
Atomization enthalpy at 298.15 K (kcal/mol): -1154.125847962
Atomization free energy at 298.15 K (kcal/mol): -1064.173060321