Molecule SMILES: CC#CCc1ccn[nH]1
Rotational constants A, B, C (GHz): 4.68038, 0.82966, 0.71093
Dipole moment mu (Debye): 3.0314
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1560.4218
Zero-point vibrational energy (Hartree): 0.136827
Internal energy at 0 K (Hartree): -380.872403
Internal energy at 298.15 K (Hartree): -380.863346
Enthalpy at 298.15 K (Hartree): -380.862402
Free energy at 298.15 K (Hartree): -380.909683
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1741.3958333371
Atomization energy at 298.15 K (kcal/mol): -1750.8222735351
Atomization enthalpy at 298.15 K (kcal/mol): -1760.305189543
Atomization free energy at 298.15 K (kcal/mol): -1628.545242286