Molecule SMILES: Cc1cn[nH]c1C#C
Rotational constants A, B, C (GHz): 3.42703, 1.95148, 1.25308
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 916.6501
Zero-point vibrational energy (Hartree): 0.107719
Internal energy at 0 K (Hartree): -341.583209
Internal energy at 298.15 K (Hartree): -341.575593
Enthalpy at 298.15 K (Hartree): -341.574649
Free energy at 298.15 K (Hartree): -341.615769
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1464.114666453
Atomization energy at 298.15 K (kcal/mol): -1471.7790613791
Atomization enthalpy at 298.15 K (kcal/mol): -1479.483616881
Atomization free energy at 298.15 K (kcal/mol): -1370.800313099