Molecule SMILES: CN=CNc1cnno1
Rotational constants A, B, C (GHz): 5.07087, 0.9226, 0.78436
Dipole moment mu (Debye): 5.9963
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1396.0156
Zero-point vibrational energy (Hartree): 0.111691
Internal energy at 0 K (Hartree): -450.096804
Internal energy at 298.15 K (Hartree): -450.088304
Enthalpy at 298.15 K (Hartree): -450.08736
Free energy at 298.15 K (Hartree): -450.130823
Heat capacity at 298.15 K (cal/mol K): 29.922
Atomization energy at 0 K (kcal/mol): -1448.325284995
Atomization energy at 298.15 K (kcal/mol): -1456.322259691
Atomization enthalpy at 298.15 K (kcal/mol): -1464.619183689
Atomization free energy at 298.15 K (kcal/mol): -1345.927111357