Molecule SMILES: COCC(C)C#C
Rotational constants A, B, C (GHz): 5.58899, 1.3695, 1.15953
Dipole moment mu (Debye): 1.0016
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1030.1686
Zero-point vibrational energy (Hartree): 0.145567
Internal energy at 0 K (Hartree): -309.677142
Internal energy at 298.15 K (Hartree): -309.668398
Enthalpy at 298.15 K (Hartree): -309.667454
Free energy at 298.15 K (Hartree): -309.710239
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1587.096390309
Atomization energy at 298.15 K (kcal/mol): -1596.718613315
Atomization enthalpy at 298.15 K (kcal/mol): -1606.202784341
Atomization free energy at 298.15 K (kcal/mol): -1476.864394315