Molecule SMILES: CC(=O)C(O)CCC=O
Rotational constants A, B, C (GHz): 3.48979, 0.70133, 0.61886
Dipole moment mu (Debye): 2.6515
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1753.1409
Zero-point vibrational energy (Hartree): 0.154999
Internal energy at 0 K (Hartree): -460.194189
Internal energy at 298.15 K (Hartree): -460.183664
Enthalpy at 298.15 K (Hartree): -460.18272
Free energy at 298.15 K (Hartree): -460.23146
Heat capacity at 298.15 K (cal/mol K): 36.059
Atomization energy at 0 K (kcal/mol): -1830.5002288101
Atomization energy at 298.15 K (kcal/mol): -1840.781963775
Atomization enthalpy at 298.15 K (kcal/mol): -1851.450871793
Atomization free energy at 298.15 K (kcal/mol): -1704.121171228