Molecule SMILES: N=C1NN=CC=NC1=N
Rotational constants A, B, C (GHz): 2.48915, 1.8886, 1.2316
Dipole moment mu (Debye): 3.809
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 974.3771
Zero-point vibrational energy (Hartree): 0.103187
Internal energy at 0 K (Hartree): -429.019741
Internal energy at 298.15 K (Hartree): -429.012396
Enthalpy at 298.15 K (Hartree): -429.011452
Free energy at 298.15 K (Hartree): -429.051996
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1388.039240347
Atomization energy at 298.15 K (kcal/mol): -1395.872435194
Atomization enthalpy at 298.15 K (kcal/mol): -1403.576363187
Atomization free energy at 298.15 K (kcal/mol): -1291.167538472