Molecule SMILES: CNC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.06156, 1.15472, 0.91087
Dipole moment mu (Debye): 5.3676
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1239.9973
Zero-point vibrational energy (Hartree): 0.126117
Internal energy at 0 K (Hartree): -434.093663
Internal energy at 298.15 K (Hartree): -434.085429
Enthalpy at 298.15 K (Hartree): -434.084484
Free energy at 298.15 K (Hartree): -434.127008
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1594.95845057
Atomization energy at 298.15 K (kcal/mol): -1604.011522913
Atomization enthalpy at 298.15 K (kcal/mol): -1612.900815407
Atomization free energy at 298.15 K (kcal/mol): -1485.759961899