Molecule SMILES: CC#Cc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.54038, 0.99332, 0.78029
Dipole moment mu (Debye): 2.3127
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1429.3789
Zero-point vibrational energy (Hartree): 0.125343
Internal energy at 0 K (Hartree): -396.926036
Internal energy at 298.15 K (Hartree): -396.916937
Enthalpy at 298.15 K (Hartree): -396.915993
Free energy at 298.15 K (Hartree): -396.961192
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1626.44685219
Atomization energy at 298.15 K (kcal/mol): -1634.9577567571
Atomization enthalpy at 298.15 K (kcal/mol): -1643.84767676
Atomization free energy at 298.15 K (kcal/mol): -1518.64080599