Molecule SMILES: C#CC1OC1C#C
Rotational constants A, B, C (GHz): 4.14382, 2.33903, 1.62932
Dipole moment mu (Debye): 1.6949
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 721.8745
Zero-point vibrational energy (Hartree): 0.075398
Internal energy at 0 K (Hartree): -306.015194
Internal energy at 298.15 K (Hartree): -306.008361
Enthalpy at 298.15 K (Hartree): -306.007417
Free energy at 298.15 K (Hartree): -306.045901
Heat capacity at 298.15 K (cal/mol K): 24.719
Atomization energy at 0 K (kcal/mol): -1172.745922519
Atomization energy at 298.15 K (kcal/mol): -1178.23599876
Atomization enthalpy at 298.15 K (kcal/mol): -1184.162193756
Atomization free energy at 298.15 K (kcal/mol): -1101.127065331