Molecule SMILES: C#CC#Cc1ccoc1
Rotational constants A, B, C (GHz): 9.36875, 0.66663, 0.62235
Dipole moment mu (Debye): 0.8938
Isotropic polarizability alpha (Bohr^3): 94.21
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1657.1637
Zero-point vibrational energy (Hartree): 0.088942
Internal energy at 0 K (Hartree): -382.266257
Internal energy at 298.15 K (Hartree): -382.258524
Enthalpy at 298.15 K (Hartree): -382.257579
Free energy at 298.15 K (Hartree): -382.298984
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1522.5941126901
Atomization energy at 298.15 K (kcal/mol): -1529.2977913371
Atomization enthalpy at 298.15 K (kcal/mol): -1536.408095816
Atomization free energy at 298.15 K (kcal/mol): -1433.9885868721