Molecule SMILES: CC#Cc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 6.14708, 0.75947, 0.67883
Dipole moment mu (Debye): 3.07
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1600.4934
Zero-point vibrational energy (Hartree): 0.112925
Internal energy at 0 K (Hartree): -416.830733
Internal energy at 298.15 K (Hartree): -416.821984
Enthalpy at 298.15 K (Hartree): -416.821039
Free energy at 298.15 K (Hartree): -416.865962
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1578.9143004581
Atomization energy at 298.15 K (kcal/mol): -1586.756280431
Atomization enthalpy at 298.15 K (kcal/mol): -1595.05257692
Atomization free energy at 298.15 K (kcal/mol): -1477.8916265481