Molecule SMILES: OC(C#C)C1CC1C#C
Rotational constants A, B, C (GHz): 2.19492, 1.24945, 0.96283
Dipole moment mu (Debye): 1.6413
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1264.4922
Zero-point vibrational energy (Hartree): 0.132491
Internal energy at 0 K (Hartree): -384.59803
Internal energy at 298.15 K (Hartree): -384.588387
Enthalpy at 298.15 K (Hartree): -384.587443
Free energy at 298.15 K (Hartree): -384.63288
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1730.099416319
Atomization energy at 298.15 K (kcal/mol): -1739.158763752
Atomization enthalpy at 298.15 K (kcal/mol): -1748.64167976
Atomization free energy at 298.15 K (kcal/mol): -1616.0841685641