Molecule SMILES: C#CC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.25831, 1.75125, 1.20328
Dipole moment mu (Debye): 1.3357
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1055.3098
Zero-point vibrational energy (Hartree): 0.135864
Internal energy at 0 K (Hartree): -380.750502
Internal energy at 298.15 K (Hartree): -380.742607
Enthalpy at 298.15 K (Hartree): -380.741663
Free energy at 298.15 K (Hartree): -380.782829
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1664.901858728
Atomization energy at 298.15 K (kcal/mol): -1675.0574643841
Atomization enthalpy at 298.15 K (kcal/mol): -1684.540380392
Atomization free energy at 298.15 K (kcal/mol): -1548.9432156