Molecule SMILES: CC#Cc1cn[nH]c1C
Rotational constants A, B, C (GHz): 3.45759, 0.95818, 0.75736
Dipole moment mu (Debye): 2.658
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1485.3738
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -380.885875
Internal energy at 298.15 K (Hartree): -380.876458
Enthalpy at 298.15 K (Hartree): -380.875514
Free energy at 298.15 K (Hartree): -380.922169
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1749.8496345851
Atomization energy at 298.15 K (kcal/mol): -1759.0501715431
Atomization enthalpy at 298.15 K (kcal/mol): -1768.533087551
Atomization free energy at 298.15 K (kcal/mol): -1636.3803196601