Molecule SMILES: CN=C(c1cnno1)N
Rotational constants A, B, C (GHz): 4.5232, 1.05038, 0.86862
Dipole moment mu (Debye): 5.6743
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1275.2698
Zero-point vibrational energy (Hartree): 0.112069
Internal energy at 0 K (Hartree): -450.101309
Internal energy at 298.15 K (Hartree): -450.092877
Enthalpy at 298.15 K (Hartree): -450.091933
Free energy at 298.15 K (Hartree): -450.13493
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1451.15221304
Atomization energy at 298.15 K (kcal/mol): -1459.191858348
Atomization enthalpy at 298.15 K (kcal/mol): -1467.488782346
Atomization free energy at 298.15 K (kcal/mol): -1348.50429082