Molecule SMILES: OC1(COC1C#C)C#C
Rotational constants A, B, C (GHz): 2.52614, 1.33507, 1.139
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1113.3885
Zero-point vibrational energy (Hartree): 0.108513
Internal energy at 0 K (Hartree): -420.521898
Internal energy at 298.15 K (Hartree): -420.51272
Enthalpy at 298.15 K (Hartree): -420.511776
Free energy at 298.15 K (Hartree): -420.555993
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1545.9926682821
Atomization energy at 298.15 K (kcal/mol): -1553.566074403
Atomization enthalpy at 298.15 K (kcal/mol): -1561.862998401
Atomization free energy at 298.15 K (kcal/mol): -1444.618589332