Molecule SMILES: CC(O)C(C)(O)CC#C
Rotational constants A, B, C (GHz): 3.01969, 1.02517, 0.93435
Dipole moment mu (Debye): 1.4111
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1351.3034
Zero-point vibrational energy (Hartree): 0.177771
Internal energy at 0 K (Hartree): -424.19839
Internal energy at 298.15 K (Hartree): -424.187379
Enthalpy at 298.15 K (Hartree): -424.186434
Free energy at 298.15 K (Hartree): -424.233767
Heat capacity at 298.15 K (cal/mol K): 41.321
Atomization energy at 0 K (kcal/mol): -1969.4696269681
Atomization energy at 298.15 K (kcal/mol): -1981.2241255561
Atomization enthalpy at 298.15 K (kcal/mol): -1993.078398075
Atomization free energy at 298.15 K (kcal/mol): -1828.78712924