Molecule SMILES: C#CCc1[nH]cc(n1)N
Rotational constants A, B, C (GHz): 5.86504, 0.91541, 0.79664
Dipole moment mu (Debye): 2.468
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1373.5618
Zero-point vibrational energy (Hartree): 0.124905
Internal energy at 0 K (Hartree): -396.935699
Internal energy at 298.15 K (Hartree): -396.926972
Enthalpy at 298.15 K (Hartree): -396.926028
Free energy at 298.15 K (Hartree): -396.969818
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1632.510471657
Atomization energy at 298.15 K (kcal/mol): -1641.254809572
Atomization enthalpy at 298.15 K (kcal/mol): -1650.144729575
Atomization free energy at 298.15 K (kcal/mol): -1524.053698624