Molecule SMILES: c1c(nc[nH]1)C#CCO
Rotational constants A, B, C (GHz): 6.95669, 0.63842, 0.60636
Dipole moment mu (Debye): 3.217
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1767.7699
Zero-point vibrational energy (Hartree): 0.11358
Internal energy at 0 K (Hartree): -416.806524
Internal energy at 298.15 K (Hartree): -416.797966
Enthalpy at 298.15 K (Hartree): -416.797022
Free energy at 298.15 K (Hartree): -416.841471
Heat capacity at 298.15 K (cal/mol K): 29.994
Atomization energy at 0 K (kcal/mol): -1563.7229350771
Atomization energy at 298.15 K (kcal/mol): -1571.684769269
Atomization enthalpy at 298.15 K (kcal/mol): -1579.981693267
Atomization free energy at 298.15 K (kcal/mol): -1462.523303629