Molecule SMILES: c1c(cncnc1=O)N
Rotational constants A, B, C (GHz): 2.56715, 1.68695, 1.09941
Dipole moment mu (Debye): 6.0772
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1041.3411
Zero-point vibrational energy (Hartree): 0.102332
Internal energy at 0 K (Hartree): -432.893871
Internal energy at 298.15 K (Hartree): -432.88634
Enthalpy at 298.15 K (Hartree): -432.885396
Free energy at 298.15 K (Hartree): -432.925814
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1469.929792356
Atomization energy at 298.15 K (kcal/mol): -1477.646898038
Atomization enthalpy at 298.15 K (kcal/mol): -1485.350826031
Atomization free energy at 298.15 K (kcal/mol): -1373.222497839