Molecule SMILES: CC12NC1C=CC2C#C
Rotational constants A, B, C (GHz): 2.42515, 1.6496, 1.23126
Dipole moment mu (Debye): 2.0357
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1070.1807
Zero-point vibrational energy (Hartree): 0.147064
Internal energy at 0 K (Hartree): -364.759565
Internal energy at 298.15 K (Hartree): -364.751243
Enthalpy at 298.15 K (Hartree): -364.750298
Free energy at 298.15 K (Hartree): -364.792139
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1819.193144139
Atomization energy at 298.15 K (kcal/mol): -1829.969983705
Atomization enthalpy at 298.15 K (kcal/mol): -1840.045268209
Atomization free energy at 298.15 K (kcal/mol): -1697.012121767