Molecule SMILES: C#Cc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 7.62578, 1.28952, 1.103
Dipole moment mu (Debye): 1.7016
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 980.2014
Zero-point vibrational energy (Hartree): 0.084667
Internal energy at 0 K (Hartree): -377.513251
Internal energy at 298.15 K (Hartree): -377.506349
Enthalpy at 298.15 K (Hartree): -377.505404
Free energy at 298.15 K (Hartree): -377.544104
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1283.882158982
Atomization energy at 298.15 K (kcal/mol): -1290.216862337
Atomization enthalpy at 298.15 K (kcal/mol): -1296.73479832
Atomization free energy at 298.15 K (kcal/mol): -1202.611585865