Molecule SMILES: OC(C#C)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.0193, 1.59339, 1.06148
Dipole moment mu (Debye): 1.1982
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1160.722
Zero-point vibrational energy (Hartree): 0.132092
Internal energy at 0 K (Hartree): -384.598698
Internal energy at 298.15 K (Hartree): -384.589024
Enthalpy at 298.15 K (Hartree): -384.58808
Free energy at 298.15 K (Hartree): -384.633043
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -1730.5185923311
Atomization energy at 298.15 K (kcal/mol): -1739.558486985
Atomization enthalpy at 298.15 K (kcal/mol): -1749.041402993
Atomization free energy at 298.15 K (kcal/mol): -1616.186452531