Molecule SMILES: C1C2C1C1=NC=CN21
Rotational constants A, B, C (GHz): 5.3723, 2.18284, 1.82438
Dipole moment mu (Debye): 3.4814
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 717.1098
Zero-point vibrational energy (Hartree): 0.110351
Internal energy at 0 K (Hartree): -341.549408
Internal energy at 298.15 K (Hartree): -341.543922
Enthalpy at 298.15 K (Hartree): -341.542978
Free energy at 298.15 K (Hartree): -341.578812
Heat capacity at 298.15 K (cal/mol K): 22.055
Atomization energy at 0 K (kcal/mol): -1442.904234744
Atomization energy at 298.15 K (kcal/mol): -1451.9052238401
Atomization enthalpy at 298.15 K (kcal/mol): -1459.609779342
Atomization free energy at 298.15 K (kcal/mol): -1347.6094629861