Molecule SMILES: C#Cc1ccoc1C#C
Rotational constants A, B, C (GHz): 2.00327, 1.89951, 0.975
Dipole moment mu (Debye): 0.6213
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1118.4459
Zero-point vibrational energy (Hartree): 0.087789
Internal energy at 0 K (Hartree): -382.256279
Internal energy at 298.15 K (Hartree): -382.24846
Enthalpy at 298.15 K (Hartree): -382.247516
Free energy at 298.15 K (Hartree): -382.288609
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1516.3328278881
Atomization energy at 298.15 K (kcal/mol): -1522.9825407611
Atomization enthalpy at 298.15 K (kcal/mol): -1530.093472749
Atomization free energy at 298.15 K (kcal/mol): -1427.4781809971