Molecule SMILES: C#Cc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.73117, 1.35359, 1.12696
Dipole moment mu (Debye): 2.8213
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 964.2191
Zero-point vibrational energy (Hartree): 0.084586
Internal energy at 0 K (Hartree): -377.532906
Internal energy at 298.15 K (Hartree): -377.526031
Enthalpy at 298.15 K (Hartree): -377.525087
Free energy at 298.15 K (Hartree): -377.563703
Heat capacity at 298.15 K (cal/mol K): 26.169
Atomization energy at 0 K (kcal/mol): -1296.2158483771
Atomization energy at 298.15 K (kcal/mol): -1302.567494475
Atomization enthalpy at 298.15 K (kcal/mol): -1309.086057967
Atomization free energy at 298.15 K (kcal/mol): -1214.910134756