Molecule SMILES: C#CC1=C2CN3C(C1)C23
Rotational constants A, B, C (GHz): 3.80076, 1.49492, 1.24141
Dipole moment mu (Debye): 0.7679
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1434
Electronic spatial extent r2 (Bohr^2): 996.2465
Zero-point vibrational energy (Hartree): 0.124079
Internal energy at 0 K (Hartree): -363.461134
Internal energy at 298.15 K (Hartree): -363.454015
Enthalpy at 298.15 K (Hartree): -363.45307
Free energy at 298.15 K (Hartree): -363.492412
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1632.2676256741
Atomization energy at 298.15 K (kcal/mol): -1642.0222530791
Atomization enthalpy at 298.15 K (kcal/mol): -1650.911545573
Atomization free energy at 298.15 K (kcal/mol): -1522.6443134101