Molecule SMILES: CC1=NC(=N)N=CN=C1
Rotational constants A, B, C (GHz): 2.60362, 1.74484, 1.21429
Dipole moment mu (Debye): 3.8604
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1018.8674
Zero-point vibrational energy (Hartree): 0.113528
Internal energy at 0 K (Hartree): -412.996301
Internal energy at 298.15 K (Hartree): -412.988598
Enthalpy at 298.15 K (Hartree): -412.987654
Free energy at 298.15 K (Hartree): -413.028534
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1521.934600731
Atomization energy at 298.15 K (kcal/mol): -1530.432327609
Atomization enthalpy at 298.15 K (kcal/mol): -1538.729251607
Atomization free energy at 298.15 K (kcal/mol): -1418.671719691