Molecule SMILES: CN=C(c1nc[nH]n1)N
Rotational constants A, B, C (GHz): 4.59034, 1.07116, 0.87452
Dipole moment mu (Debye): 3.3662
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1281.8615
Zero-point vibrational energy (Hartree): 0.126514
Internal energy at 0 K (Hartree): -430.275738
Internal energy at 298.15 K (Hartree): -430.267431
Enthalpy at 298.15 K (Hartree): -430.266487
Free energy at 298.15 K (Hartree): -430.308948
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1548.337041906
Atomization energy at 298.15 K (kcal/mol): -1557.343678583
Atomization enthalpy at 298.15 K (kcal/mol): -1566.233598586
Atomization free energy at 298.15 K (kcal/mol): -1438.693649354