Molecule SMILES: CN=C(c1ncon1)N
Rotational constants A, B, C (GHz): 4.62981, 1.0648, 0.87152
Dipole moment mu (Debye): 3.7479
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1268.4559
Zero-point vibrational energy (Hartree): 0.113073
Internal energy at 0 K (Hartree): -450.125147
Internal energy at 298.15 K (Hartree): -450.116888
Enthalpy at 298.15 K (Hartree): -450.115944
Free energy at 298.15 K (Hartree): -450.158486
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1466.110772582
Atomization energy at 298.15 K (kcal/mol): -1474.258976947
Atomization enthalpy at 298.15 K (kcal/mol): -1482.555900945
Atomization free energy at 298.15 K (kcal/mol): -1363.285892824