Molecule SMILES: C#CC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 5.17994, 1.32505, 1.31221
Dipole moment mu (Debye): 1.5453
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 978.4085
Zero-point vibrational energy (Hartree): 0.125174
Internal energy at 0 K (Hartree): -363.48319
Internal energy at 298.15 K (Hartree): -363.476658
Enthalpy at 298.15 K (Hartree): -363.475714
Free energy at 298.15 K (Hartree): -363.51397
Heat capacity at 298.15 K (cal/mol K): 26.918
Atomization energy at 0 K (kcal/mol): -1646.107964178
Atomization energy at 298.15 K (kcal/mol): -1656.2309393661
Atomization enthalpy at 298.15 K (kcal/mol): -1665.120859369
Atomization free energy at 298.15 K (kcal/mol): -1536.172152432