Molecule SMILES: C#Cc1cocc1CO
Rotational constants A, B, C (GHz): 2.1891, 1.49849, 0.89451
Dipole moment mu (Debye): 1.637
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1218.6667
Zero-point vibrational energy (Hartree): 0.111552
Internal energy at 0 K (Hartree): -420.614041
Internal energy at 298.15 K (Hartree): -420.605478
Enthalpy at 298.15 K (Hartree): -420.604534
Free energy at 298.15 K (Hartree): -420.647834
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -1603.813230069
Atomization energy at 298.15 K (kcal/mol): -1611.7725542251
Atomization enthalpy at 298.15 K (kcal/mol): -1620.069478223
Atomization free energy at 298.15 K (kcal/mol): -1502.249643401