Molecule SMILES: OC(CC#C)C#C
Rotational constants A, B, C (GHz): 7.24749, 1.43396, 1.24801
Dipole moment mu (Debye): 1.5976
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 904.3445
Zero-point vibrational energy (Hartree): 0.09829
Internal energy at 0 K (Hartree): -307.239887
Internal energy at 298.15 K (Hartree): -307.231905
Enthalpy at 298.15 K (Hartree): -307.230961
Free energy at 298.15 K (Hartree): -307.271909
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1313.400182342
Atomization energy at 298.15 K (kcal/mol): -1319.94635623
Atomization enthalpy at 298.15 K (kcal/mol): -1327.058543236
Atomization free energy at 298.15 K (kcal/mol): -1229.235537717