Molecule SMILES: CC#Cc1ccoc1
Rotational constants A, B, C (GHz): 8.87961, 0.97763, 0.88554
Dipole moment mu (Debye): 0.8142
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1256.756
Zero-point vibrational energy (Hartree): 0.10729
Internal energy at 0 K (Hartree): -345.412567
Internal energy at 298.15 K (Hartree): -345.404944
Enthalpy at 298.15 K (Hartree): -345.404
Free energy at 298.15 K (Hartree): -345.446802
Heat capacity at 298.15 K (cal/mol K): 26.551
Atomization energy at 0 K (kcal/mol): -1517.9103855141
Atomization energy at 298.15 K (kcal/mol): -1525.5710153861
Atomization enthalpy at 298.15 K (kcal/mol): -1533.275570888
Atomization free energy at 298.15 K (kcal/mol): -1426.007299901