Molecule SMILES: CN1C(=N)OC=CC1=N
Rotational constants A, B, C (GHz): 2.38559, 1.99321, 1.0933
Dipole moment mu (Debye): 3.2579
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1048.024
Zero-point vibrational energy (Hartree): 0.126286
Internal energy at 0 K (Hartree): -434.102492
Internal energy at 298.15 K (Hartree): -434.094502
Enthalpy at 298.15 K (Hartree): -434.093558
Free energy at 298.15 K (Hartree): -434.135498
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1600.498727531
Atomization energy at 298.15 K (kcal/mol): -1609.70491207
Atomization enthalpy at 298.15 K (kcal/mol): -1618.594832073
Atomization free energy at 298.15 K (kcal/mol): -1491.087513309