Molecule SMILES: C#CCc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 5.91284, 0.91677, 0.79757
Dipole moment mu (Debye): 2.4946
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1344.6925
Zero-point vibrational energy (Hartree): 0.112679
Internal energy at 0 K (Hartree): -416.816536
Internal energy at 298.15 K (Hartree): -416.808177
Enthalpy at 298.15 K (Hartree): -416.807233
Free energy at 298.15 K (Hartree): -416.850313
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1570.005555185
Atomization energy at 298.15 K (kcal/mol): -1578.092263668
Atomization enthalpy at 298.15 K (kcal/mol): -1586.389187666
Atomization free energy at 298.15 K (kcal/mol): -1468.0717382071