Molecule SMILES: c1cn(c(=O)[nH]1)C(=N)N
Rotational constants A, B, C (GHz): 2.90156, 1.61588, 1.04687
Dipole moment mu (Debye): 5.3939
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1064.9967
Zero-point vibrational energy (Hartree): 0.11546
Internal energy at 0 K (Hartree): -450.191472
Internal energy at 298.15 K (Hartree): -450.18371
Enthalpy at 298.15 K (Hartree): -450.182765
Free energy at 298.15 K (Hartree): -450.223823
Heat capacity at 298.15 K (cal/mol K): 29.73
Atomization energy at 0 K (kcal/mol): -1507.730307007
Atomization energy at 298.15 K (kcal/mol): -1516.190383345
Atomization enthalpy at 298.15 K (kcal/mol): -1524.486679834
Atomization free energy at 298.15 K (kcal/mol): -1404.285448357