Molecule SMILES: CCC(O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.87399, 0.76725, 0.67447
Dipole moment mu (Debye): 0.7628
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1691.1242
Zero-point vibrational energy (Hartree): 0.178285
Internal energy at 0 K (Hartree): -424.191782
Internal energy at 298.15 K (Hartree): -424.180557
Enthalpy at 298.15 K (Hartree): -424.179612
Free energy at 298.15 K (Hartree): -424.2284
Heat capacity at 298.15 K (cal/mol K): 40.478
Atomization energy at 0 K (kcal/mol): -1965.323047496
Atomization energy at 298.15 K (kcal/mol): -1976.943259158
Atomization enthalpy at 298.15 K (kcal/mol): -1988.797531677
Atomization free energy at 298.15 K (kcal/mol): -1825.419288437