Molecule SMILES: CC#Cc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 6.33223, 0.72425, 0.65313
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 94.44
HOMO energy (Hartree): -0.1727
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1697.8562
Zero-point vibrational energy (Hartree): 0.136379
Internal energy at 0 K (Hartree): -380.88587
Internal energy at 298.15 K (Hartree): -380.876361
Enthalpy at 298.15 K (Hartree): -380.875417
Free energy at 298.15 K (Hartree): -380.921989
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1749.8464970401
Atomization energy at 298.15 K (kcal/mol): -1758.9893031701
Atomization enthalpy at 298.15 K (kcal/mol): -1768.472219178
Atomization free energy at 298.15 K (kcal/mol): -1636.2673680401