Molecule SMILES: CC(O)C(CO)CC#C
Rotational constants A, B, C (GHz): 2.31075, 1.04162, 0.88207
Dipole moment mu (Debye): 3.4601
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1411.8957
Zero-point vibrational energy (Hartree): 0.179549
Internal energy at 0 K (Hartree): -424.187765
Internal energy at 298.15 K (Hartree): -424.176992
Enthalpy at 298.15 K (Hartree): -424.176048
Free energy at 298.15 K (Hartree): -424.223527
Heat capacity at 298.15 K (cal/mol K): 39.698
Atomization energy at 0 K (kcal/mol): -1962.8023438431
Atomization energy at 298.15 K (kcal/mol): -1974.7061895731
Atomization enthalpy at 298.15 K (kcal/mol): -1986.561089601
Atomization free energy at 298.15 K (kcal/mol): -1822.3614370801