Molecule SMILES: O=CC1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.8153, 1.48135, 1.1037
Dipole moment mu (Debye): 2.7212
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1159.634
Zero-point vibrational energy (Hartree): 0.108836
Internal energy at 0 K (Hartree): -383.413859
Internal energy at 298.15 K (Hartree): -383.40478
Enthalpy at 298.15 K (Hartree): -383.403835
Free energy at 298.15 K (Hartree): -383.447977
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1614.8730761941
Atomization energy at 298.15 K (kcal/mol): -1622.5092332151
Atomization enthalpy at 298.15 K (kcal/mol): -1630.805529704
Atomization free energy at 298.15 K (kcal/mol): -1513.769453623