Molecule SMILES: CNC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 3.26311, 1.41264, 0.99191
Dipole moment mu (Debye): 4.3977
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1572
Electronic spatial extent r2 (Bohr^2): 1142.6508
Zero-point vibrational energy (Hartree): 0.12491
Internal energy at 0 K (Hartree): -434.04697
Internal energy at 298.15 K (Hartree): -434.038483
Enthalpy at 298.15 K (Hartree): -434.037539
Free energy at 298.15 K (Hartree): -434.081055
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1565.658172833
Atomization energy at 298.15 K (kcal/mol): -1574.552485399
Atomization enthalpy at 298.15 K (kcal/mol): -1583.442405402
Atomization free energy at 298.15 K (kcal/mol): -1456.924040822