Molecule SMILES: C#CC12CC3N=CN1C23
Rotational constants A, B, C (GHz): 4.43733, 1.40348, 1.26973
Dipole moment mu (Debye): 1.6769
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 975.9848
Zero-point vibrational energy (Hartree): 0.113468
Internal energy at 0 K (Hartree): -379.59028
Internal energy at 298.15 K (Hartree): -379.583544
Enthalpy at 298.15 K (Hartree): -379.5826
Free energy at 298.15 K (Hartree): -379.621179
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1564.703731644
Atomization energy at 298.15 K (kcal/mol): -1573.8095147431
Atomization enthalpy at 298.15 K (kcal/mol): -1582.106438741
Atomization free energy at 298.15 K (kcal/mol): -1461.219967436