Molecule SMILES: CN=CNc1ncno1
Rotational constants A, B, C (GHz): 5.04559, 0.95307, 0.80563
Dipole moment mu (Debye): 3.863
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1369.4205
Zero-point vibrational energy (Hartree): 0.113391
Internal energy at 0 K (Hartree): -450.124825
Internal energy at 298.15 K (Hartree): -450.116662
Enthalpy at 298.15 K (Hartree): -450.115717
Free energy at 298.15 K (Hartree): -450.158468
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1465.908714684
Atomization energy at 298.15 K (kcal/mol): -1474.117159913
Atomization enthalpy at 298.15 K (kcal/mol): -1482.413456402
Atomization free energy at 298.15 K (kcal/mol): -1363.274597662