Molecule SMILES: O=CCCC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.68248, 0.64282, 0.61444
Dipole moment mu (Debye): 2.7777
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1730.6716
Zero-point vibrational energy (Hartree): 0.134146
Internal energy at 0 K (Hartree): -459.001948
Internal energy at 298.15 K (Hartree): -458.993032
Enthalpy at 298.15 K (Hartree): -458.992088
Free energy at 298.15 K (Hartree): -459.037307
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1710.2098910551
Atomization energy at 298.15 K (kcal/mol): -1719.7241825131
Atomization enthalpy at 298.15 K (kcal/mol): -1729.2070985211
Atomization free energy at 298.15 K (kcal/mol): -1596.001998037