Molecule SMILES: c1cn[nH]c1C#CCO
Rotational constants A, B, C (GHz): 6.94728, 0.63866, 0.60865
Dipole moment mu (Debye): 3.2833
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1761.8671
Zero-point vibrational energy (Hartree): 0.113824
Internal energy at 0 K (Hartree): -416.791639
Internal energy at 298.15 K (Hartree): -416.783098
Enthalpy at 298.15 K (Hartree): -416.782154
Free energy at 298.15 K (Hartree): -416.826629
Heat capacity at 298.15 K (cal/mol K): 29.795
Atomization energy at 0 K (kcal/mol): -1554.382463612
Atomization energy at 298.15 K (kcal/mol): -1562.354965457
Atomization enthalpy at 298.15 K (kcal/mol): -1570.651889455
Atomization free energy at 298.15 K (kcal/mol): -1453.2098150511