Molecule SMILES: OC(COCC#C)C#C
Rotational constants A, B, C (GHz): 2.20882, 1.00654, 0.96913
Dipole moment mu (Debye): 0.5906
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1347.7618
Zero-point vibrational energy (Hartree): 0.131372
Internal energy at 0 K (Hartree): -421.726946
Internal energy at 298.15 K (Hartree): -421.716586
Enthalpy at 298.15 K (Hartree): -421.715642
Free energy at 298.15 K (Hartree): -421.76419
Heat capacity at 298.15 K (cal/mol K): 36.498
Atomization energy at 0 K (kcal/mol): -1674.3195138001
Atomization energy at 298.15 K (kcal/mol): -1682.928309771
Atomization enthalpy at 298.15 K (kcal/mol): -1692.411225779
Atomization free energy at 298.15 K (kcal/mol): -1561.550498919