Molecule SMILES: C1OC1C1=NC=CN=N1
Rotational constants A, B, C (GHz): 4.64547, 1.21304, 1.02703
Dipole moment mu (Debye): 3.0817
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1105.8411
Zero-point vibrational energy (Hartree): 0.102245
Internal energy at 0 K (Hartree): -432.844411
Internal energy at 298.15 K (Hartree): -432.837454
Enthalpy at 298.15 K (Hartree): -432.83651
Free energy at 298.15 K (Hartree): -432.876519
Heat capacity at 298.15 K (cal/mol K): 25.396
Atomization energy at 0 K (kcal/mol): -1438.893197216
Atomization energy at 298.15 K (kcal/mol): -1446.9704930641
Atomization enthalpy at 298.15 K (kcal/mol): -1454.674421057
Atomization free energy at 298.15 K (kcal/mol): -1342.289441684