Molecule SMILES: CN=C(c1ncno1)N
Rotational constants A, B, C (GHz): 4.53797, 1.0939, 0.88723
Dipole moment mu (Debye): 3.8292
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1251.9776
Zero-point vibrational energy (Hartree): 0.113173
Internal energy at 0 K (Hartree): -450.128603
Internal energy at 298.15 K (Hartree): -450.120322
Enthalpy at 298.15 K (Hartree): -450.119377
Free energy at 298.15 K (Hartree): -450.161917
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1468.279443686
Atomization energy at 298.15 K (kcal/mol): -1476.413842853
Atomization enthalpy at 298.15 K (kcal/mol): -1484.710139342
Atomization free energy at 298.15 K (kcal/mol): -1365.438876203