Molecule SMILES: CCOC(=O)CCC=O
Rotational constants A, B, C (GHz): 5.78616, 0.55575, 0.52135
Dipole moment mu (Debye): 3.59
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 2077.5885
Zero-point vibrational energy (Hartree): 0.155599
Internal energy at 0 K (Hartree): -460.214424
Internal energy at 298.15 K (Hartree): -460.203831
Enthalpy at 298.15 K (Hartree): -460.202887
Free energy at 298.15 K (Hartree): -460.252669
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1843.1978734251
Atomization energy at 298.15 K (kcal/mol): -1853.436937778
Atomization enthalpy at 298.15 K (kcal/mol): -1864.105845796
Atomization free energy at 298.15 K (kcal/mol): -1717.430009609