Molecule SMILES: c1ncnc(n1)N=CN
Rotational constants A, B, C (GHz): 5.7511, 1.0002, 0.85202
Dipole moment mu (Debye): 4.9715
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1266.5602
Zero-point vibrational energy (Hartree): 0.103862
Internal energy at 0 K (Hartree): -429.111485
Internal energy at 298.15 K (Hartree): -429.103712
Enthalpy at 298.15 K (Hartree): -429.102768
Free energy at 298.15 K (Hartree): -429.145323
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1445.609426043
Atomization energy at 298.15 K (kcal/mol): -1453.174047038
Atomization enthalpy at 298.15 K (kcal/mol): -1460.877975031
Atomization free energy at 298.15 K (kcal/mol): -1349.731070915