Molecule SMILES: Cc1nc(on1)NC=N
Rotational constants A, B, C (GHz): 5.82972, 0.98087, 0.844
Dipole moment mu (Debye): 4.0003
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1318.0505
Zero-point vibrational energy (Hartree): 0.113457
Internal energy at 0 K (Hartree): -450.139481
Internal energy at 298.15 K (Hartree): -450.131184
Enthalpy at 298.15 K (Hartree): -450.13024
Free energy at 298.15 K (Hartree): -450.173084
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1475.105486588
Atomization energy at 298.15 K (kcal/mol): -1483.229845611
Atomization enthalpy at 298.15 K (kcal/mol): -1491.526769609
Atomization free energy at 298.15 K (kcal/mol): -1372.446269206