Molecule SMILES: c1c[nH]cc1C#CCO
Rotational constants A, B, C (GHz): 6.7487, 0.62596, 0.59665
Dipole moment mu (Debye): 2.2408
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1813.2734
Zero-point vibrational energy (Hartree): 0.12506
Internal energy at 0 K (Hartree): -400.749243
Internal energy at 298.15 K (Hartree): -400.740468
Enthalpy at 298.15 K (Hartree): -400.739524
Free energy at 298.15 K (Hartree): -400.784276
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1676.382763392
Atomization energy at 298.15 K (kcal/mol): -1685.0976083841
Atomization enthalpy at 298.15 K (kcal/mol): -1693.987528387
Atomization free energy at 298.15 K (kcal/mol): -1568.8597237511