Molecule SMILES: C#CCCc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.78912, 0.72731, 0.68278
Dipole moment mu (Debye): 4.1094
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1593.4766
Zero-point vibrational energy (Hartree): 0.136791
Internal energy at 0 K (Hartree): -380.880027
Internal energy at 298.15 K (Hartree): -380.871469
Enthalpy at 298.15 K (Hartree): -380.870524
Free energy at 298.15 K (Hartree): -380.914238
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1746.179961953
Atomization energy at 298.15 K (kcal/mol): -1755.9195291421
Atomization enthalpy at 298.15 K (kcal/mol): -1765.401817641
Atomization free energy at 298.15 K (kcal/mol): -1631.4035457811