Molecule SMILES: CC(=O)CCC(=O)CO
Rotational constants A, B, C (GHz): 4.96916, 0.61213, 0.56846
Dipole moment mu (Debye): 2.7575
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1921.9531
Zero-point vibrational energy (Hartree): 0.154246
Internal energy at 0 K (Hartree): -460.194658
Internal energy at 298.15 K (Hartree): -460.183679
Enthalpy at 298.15 K (Hartree): -460.182735
Free energy at 298.15 K (Hartree): -460.233007
Heat capacity at 298.15 K (cal/mol K): 36.857
Atomization energy at 0 K (kcal/mol): -1830.7945305311
Atomization energy at 298.15 K (kcal/mol): -1840.79137641
Atomization enthalpy at 298.15 K (kcal/mol): -1851.460284428
Atomization free energy at 298.15 K (kcal/mol): -1705.091927651