Molecule SMILES: CC(O)(CCO)CC#C
Rotational constants A, B, C (GHz): 4.11772, 0.74404, 0.72784
Dipole moment mu (Debye): 0.74
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1619.6438
Zero-point vibrational energy (Hartree): 0.178108
Internal energy at 0 K (Hartree): -424.18805
Internal energy at 298.15 K (Hartree): -424.176876
Enthalpy at 298.15 K (Hartree): -424.175932
Free energy at 298.15 K (Hartree): -424.224196
Heat capacity at 298.15 K (cal/mol K): 40.754
Atomization energy at 0 K (kcal/mol): -1962.981183908
Atomization energy at 298.15 K (kcal/mol): -1974.633398529
Atomization enthalpy at 298.15 K (kcal/mol): -1986.488298557
Atomization free energy at 298.15 K (kcal/mol): -1822.7812406011