Molecule SMILES: C#Cc1c(nc[nH]1)CO
Rotational constants A, B, C (GHz): 2.34576, 1.46242, 0.92094
Dipole moment mu (Debye): 4.4205
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1198.0341
Zero-point vibrational energy (Hartree): 0.11318
Internal energy at 0 K (Hartree): -416.812542
Internal energy at 298.15 K (Hartree): -416.804162
Enthalpy at 298.15 K (Hartree): -416.803217
Free energy at 298.15 K (Hartree): -416.846225
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1567.499284239
Atomization energy at 298.15 K (kcal/mol): -1575.572815033
Atomization enthalpy at 298.15 K (kcal/mol): -1583.869111522
Atomization free energy at 298.15 K (kcal/mol): -1465.5064814151