Molecule SMILES: CC(O)(C#C)C#CCO
Rotational constants A, B, C (GHz): 2.59281, 0.81955, 0.7144
Dipole moment mu (Debye): 1.219
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1620.3063
Zero-point vibrational energy (Hartree): 0.131172
Internal energy at 0 K (Hartree): -421.744538
Internal energy at 298.15 K (Hartree): -421.733732
Enthalpy at 298.15 K (Hartree): -421.732788
Free energy at 298.15 K (Hartree): -421.781512
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -1685.358652128
Atomization energy at 298.15 K (kcal/mol): -1693.6875790851
Atomization enthalpy at 298.15 K (kcal/mol): -1703.170495093
Atomization free energy at 298.15 K (kcal/mol): -1572.4202098171