Molecule SMILES: CC#Cc1nc(co1)O
Rotational constants A, B, C (GHz): 6.39698, 0.76662, 0.68752
Dipole moment mu (Debye): 1.7087
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1571.3188
Zero-point vibrational energy (Hartree): 0.100241
Internal energy at 0 K (Hartree): -436.696793
Internal energy at 298.15 K (Hartree): -436.688252
Enthalpy at 298.15 K (Hartree): -436.687308
Free energy at 298.15 K (Hartree): -436.73273
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1507.1366834931
Atomization energy at 298.15 K (kcal/mol): -1514.220632594
Atomization enthalpy at 298.15 K (kcal/mol): -1521.924560587
Atomization free energy at 298.15 K (kcal/mol): -1413.295850088