Molecule SMILES: CN=CNc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.96972, 0.90292, 0.76773
Dipole moment mu (Debye): 1.1373
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1450.82
Zero-point vibrational energy (Hartree): 0.138053
Internal energy at 0 K (Hartree): -414.210792
Internal energy at 298.15 K (Hartree): -414.20232
Enthalpy at 298.15 K (Hartree): -414.201376
Free energy at 298.15 K (Hartree): -414.244308
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1656.187013736
Atomization energy at 298.15 K (kcal/mol): -1665.979291681
Atomization enthalpy at 298.15 K (kcal/mol): -1675.462207689
Atomization free energy at 298.15 K (kcal/mol): -1540.358264971