Molecule SMILES: Cc1cn[nH]c1CC#C
Rotational constants A, B, C (GHz): 3.15592, 1.19533, 0.87631
Dipole moment mu (Debye): 2.555
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1284.5457
Zero-point vibrational energy (Hartree): 0.135829
Internal energy at 0 K (Hartree): -380.86555
Internal energy at 298.15 K (Hartree): -380.856507
Enthalpy at 298.15 K (Hartree): -380.855563
Free energy at 298.15 K (Hartree): -380.901289
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1737.09551416
Atomization energy at 298.15 K (kcal/mol): -1746.5307394841
Atomization enthalpy at 298.15 K (kcal/mol): -1756.013655492
Atomization free energy at 298.15 K (kcal/mol): -1623.2779317401