Molecule SMILES: CCC(O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.40492, 1.00638, 0.74656
Dipole moment mu (Debye): 0.797
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1544.3347
Zero-point vibrational energy (Hartree): 0.178936
Internal energy at 0 K (Hartree): -424.186705
Internal energy at 298.15 K (Hartree): -424.175599
Enthalpy at 298.15 K (Hartree): -424.174655
Free energy at 298.15 K (Hartree): -424.223238
Heat capacity at 298.15 K (cal/mol K): 40.04
Atomization energy at 0 K (kcal/mol): -1962.1371843031
Atomization energy at 298.15 K (kcal/mol): -1973.832069536
Atomization enthalpy at 298.15 K (kcal/mol): -1985.686969564
Atomization free energy at 298.15 K (kcal/mol): -1822.180086979