Molecule SMILES: c1cnc-2nocnc12
Rotational constants A, B, C (GHz): 4.018, 1.79431, 1.24039
Dipole moment mu (Debye): 2.5897
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 889.9147
Zero-point vibrational energy (Hartree): 0.08048
Internal energy at 0 K (Hartree): -431.656775
Internal energy at 298.15 K (Hartree): -431.651042
Enthalpy at 298.15 K (Hartree): -431.650098
Free energy at 298.15 K (Hartree): -431.686847
Heat capacity at 298.15 K (cal/mol K): 22.541
Atomization energy at 0 K (kcal/mol): -1321.492538406
Atomization energy at 298.15 K (kcal/mol): -1328.5607997821
Atomization enthalpy at 298.15 K (kcal/mol): -1335.078735765
Atomization free energy at 298.15 K (kcal/mol): -1236.982136322