Molecule SMILES: CNC1=NON=NC1=N
Rotational constants A, B, C (GHz): 2.84403, 1.55185, 1.01035
Dipole moment mu (Debye): 3.5499
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1098.2927
Zero-point vibrational energy (Hartree): 0.100015
Internal energy at 0 K (Hartree): -466.0952
Internal energy at 298.15 K (Hartree): -466.086878
Enthalpy at 298.15 K (Hartree): -466.085933
Free energy at 298.15 K (Hartree): -466.129086
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1298.714589215
Atomization energy at 298.15 K (kcal/mol): -1305.93408026
Atomization enthalpy at 298.15 K (kcal/mol): -1313.637380744
Atomization free energy at 298.15 K (kcal/mol): -1202.610330847