Molecule SMILES: OC(CC#CC#C)C#C
Rotational constants A, B, C (GHz): 6.96136, 0.58717, 0.55359
Dipole moment mu (Debye): 1.9487
Isotropic polarizability alpha (Bohr^3): 91.07
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1883.922
Zero-point vibrational energy (Hartree): 0.108355
Internal energy at 0 K (Hartree): -383.392711
Internal energy at 298.15 K (Hartree): -383.382776
Enthalpy at 298.15 K (Hartree): -383.381831
Free energy at 298.15 K (Hartree): -383.428114
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1601.6025158621
Atomization energy at 298.15 K (kcal/mol): -1608.7015251791
Atomization enthalpy at 298.15 K (kcal/mol): -1616.997821668
Atomization free energy at 298.15 K (kcal/mol): -1501.305242356