Molecule SMILES: c1c(cn[nH]1)C#CCO
Rotational constants A, B, C (GHz): 7.0019, 0.62348, 0.59617
Dipole moment mu (Debye): 2.4642
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1789.7829
Zero-point vibrational energy (Hartree): 0.113816
Internal energy at 0 K (Hartree): -416.790684
Internal energy at 298.15 K (Hartree): -416.782134
Enthalpy at 298.15 K (Hartree): -416.78119
Free energy at 298.15 K (Hartree): -416.825704
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1553.7831925171
Atomization energy at 298.15 K (kcal/mol): -1561.7500467811
Atomization enthalpy at 298.15 K (kcal/mol): -1570.046970779
Atomization free energy at 298.15 K (kcal/mol): -1452.6293692261