Molecule SMILES: CC#Cc1ncco1
Rotational constants A, B, C (GHz): 9.0929, 1.04194, 0.94032
Dipole moment mu (Debye): 1.5331
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1190.0765
Zero-point vibrational energy (Hartree): 0.095766
Internal energy at 0 K (Hartree): -361.472352
Internal energy at 298.15 K (Hartree): -361.464961
Enthalpy at 298.15 K (Hartree): -361.464017
Free energy at 298.15 K (Hartree): -361.505971
Heat capacity at 298.15 K (cal/mol K): 25.207
Atomization energy at 0 K (kcal/mol): -1406.821839735
Atomization energy at 298.15 K (kcal/mol): -1413.7388714421
Atomization enthalpy at 298.15 K (kcal/mol): -1420.850430939
Atomization free energy at 298.15 K (kcal/mol): -1320.909582545