Molecule SMILES: C1CC(O1)C1=NNN=C1
Rotational constants A, B, C (GHz): 4.90062, 1.05564, 0.96904
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1203.5475
Zero-point vibrational energy (Hartree): 0.127381
Internal energy at 0 K (Hartree): -434.047164
Internal energy at 298.15 K (Hartree): -434.039755
Enthalpy at 298.15 K (Hartree): -434.038811
Free energy at 298.15 K (Hartree): -434.080448
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1565.7799095791
Atomization energy at 298.15 K (kcal/mol): -1575.350676847
Atomization enthalpy at 298.15 K (kcal/mol): -1584.24059685
Atomization free energy at 298.15 K (kcal/mol): -1456.543142859