Molecule SMILES: C#Cc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.73955, 1.93735, 1.27619
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 867.9085
Zero-point vibrational energy (Hartree): 0.08471
Internal energy at 0 K (Hartree): -377.532031
Internal energy at 298.15 K (Hartree): -377.525115
Enthalpy at 298.15 K (Hartree): -377.52417
Free energy at 298.15 K (Hartree): -377.562939
Heat capacity at 298.15 K (cal/mol K): 26.105
Atomization energy at 0 K (kcal/mol): -1295.666778002
Atomization energy at 298.15 K (kcal/mol): -1301.992696231
Atomization enthalpy at 298.15 K (kcal/mol): -1308.510632214
Atomization free energy at 298.15 K (kcal/mol): -1214.43071788