Molecule SMILES: CC#Cc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 7.11933, 0.72452, 0.66031
Dipole moment mu (Debye): 2.6965
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1636.1702
Zero-point vibrational energy (Hartree): 0.113
Internal energy at 0 K (Hartree): -416.814759
Internal energy at 298.15 K (Hartree): -416.80595
Enthalpy at 298.15 K (Hartree): -416.805006
Free energy at 298.15 K (Hartree): -416.850432
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1568.8904716921
Atomization energy at 298.15 K (kcal/mol): -1576.6948011251
Atomization enthalpy at 298.15 K (kcal/mol): -1584.991725123
Atomization free energy at 298.15 K (kcal/mol): -1468.1464117781