Molecule SMILES: Cc1cc(on1)NC=N
Rotational constants A, B, C (GHz): 5.71516, 0.94608, 0.81583
Dipole moment mu (Debye): 5.3452
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1371.5605
Zero-point vibrational energy (Hartree): 0.124525
Internal energy at 0 K (Hartree): -434.066473
Internal energy at 298.15 K (Hartree): -434.057857
Enthalpy at 298.15 K (Hartree): -434.056913
Free energy at 298.15 K (Hartree): -434.10075
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1577.89648086
Atomization energy at 298.15 K (kcal/mol): -1586.709844765
Atomization enthalpy at 298.15 K (kcal/mol): -1595.599764768
Atomization free energy at 298.15 K (kcal/mol): -1469.282830577