Molecule SMILES: CC#Cc1c[nH]c(n1)N
Rotational constants A, B, C (GHz): 6.04325, 0.75271, 0.67306
Dipole moment mu (Debye): 3.2172
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1639.2286
Zero-point vibrational energy (Hartree): 0.125175
Internal energy at 0 K (Hartree): -396.951781
Internal energy at 298.15 K (Hartree): -396.942657
Enthalpy at 298.15 K (Hartree): -396.941712
Free energy at 298.15 K (Hartree): -396.987369
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1642.602071395
Atomization energy at 298.15 K (kcal/mol): -1651.0972882371
Atomization enthalpy at 298.15 K (kcal/mol): -1659.986580731
Atomization free energy at 298.15 K (kcal/mol): -1535.0671090831