Molecule SMILES: c1c([nH]nn1)C#CCO
Rotational constants A, B, C (GHz): 7.19751, 0.63641, 0.6065
Dipole moment mu (Debye): 5.5346
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1740.3046
Zero-point vibrational energy (Hartree): 0.101643
Internal energy at 0 K (Hartree): -432.826641
Internal energy at 298.15 K (Hartree): -432.818246
Enthalpy at 298.15 K (Hartree): -432.817301
Free energy at 298.15 K (Hartree): -432.861735
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1427.7423622861
Atomization energy at 298.15 K (kcal/mol): -1434.9173001921
Atomization enthalpy at 298.15 K (kcal/mol): -1442.620600676
Atomization free energy at 298.15 K (kcal/mol): -1333.012348628