Molecule SMILES: OC(CCCC=O)C=O
Rotational constants A, B, C (GHz): 6.2292, 0.51152, 0.49049
Dipole moment mu (Debye): 1.9385
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 2120.8859
Zero-point vibrational energy (Hartree): 0.155447
Internal energy at 0 K (Hartree): -460.181354
Internal energy at 298.15 K (Hartree): -460.171019
Enthalpy at 298.15 K (Hartree): -460.170074
Free energy at 298.15 K (Hartree): -460.218509
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1822.4461507951
Atomization energy at 298.15 K (kcal/mol): -1832.84711247
Atomization enthalpy at 298.15 K (kcal/mol): -1843.515392979
Atomization free energy at 298.15 K (kcal/mol): -1695.994302169