Molecule SMILES: C#Cc1cc(oc1)C#C
Rotational constants A, B, C (GHz): 6.54685, 0.90195, 0.79273
Dipole moment mu (Debye): 0.2721
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1339.0697
Zero-point vibrational energy (Hartree): 0.087812
Internal energy at 0 K (Hartree): -382.255848
Internal energy at 298.15 K (Hartree): -382.248006
Enthalpy at 298.15 K (Hartree): -382.247062
Free energy at 298.15 K (Hartree): -382.288176
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1516.0623715091
Atomization energy at 298.15 K (kcal/mol): -1522.6976516751
Atomization enthalpy at 298.15 K (kcal/mol): -1529.808583663
Atomization free energy at 298.15 K (kcal/mol): -1427.2064696001