Molecule SMILES: CN=C(c1cn[nH]n1)N
Rotational constants A, B, C (GHz): 4.54273, 1.05021, 0.8582
Dipole moment mu (Debye): 2.7662
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1295.4877
Zero-point vibrational energy (Hartree): 0.126523
Internal energy at 0 K (Hartree): -430.25994
Internal energy at 298.15 K (Hartree): -430.251536
Enthalpy at 298.15 K (Hartree): -430.250592
Free energy at 298.15 K (Hartree): -430.293234
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1538.423654724
Atomization energy at 298.15 K (kcal/mol): -1547.369423028
Atomization enthalpy at 298.15 K (kcal/mol): -1556.259343031
Atomization free energy at 298.15 K (kcal/mol): -1428.832972928