Molecule SMILES: CNC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.92319, 1.16309, 0.90477
Dipole moment mu (Debye): 3.3011
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1246.5774
Zero-point vibrational energy (Hartree): 0.124816
Internal energy at 0 K (Hartree): -434.041235
Internal energy at 298.15 K (Hartree): -434.032809
Enthalpy at 298.15 K (Hartree): -434.031864
Free energy at 298.15 K (Hartree): -434.074677
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1562.059408718
Atomization energy at 298.15 K (kcal/mol): -1570.991999333
Atomization enthalpy at 298.15 K (kcal/mol): -1579.881291827
Atomization free energy at 298.15 K (kcal/mol): -1452.92178842