Molecule SMILES: CC#Cc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.15447, 0.75235, 0.67321
Dipole moment mu (Debye): 2.0343
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1610.6813
Zero-point vibrational energy (Hartree): 0.112926
Internal energy at 0 K (Hartree): -416.833199
Internal energy at 298.15 K (Hartree): -416.824426
Enthalpy at 298.15 K (Hartree): -416.823482
Free energy at 298.15 K (Hartree): -416.868508
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1580.461737652
Atomization energy at 298.15 K (kcal/mol): -1588.2886574091
Atomization enthalpy at 298.15 K (kcal/mol): -1596.5855814071
Atomization free energy at 298.15 K (kcal/mol): -1479.4892644621