Molecule SMILES: O=CC1OCCCC1=O
Rotational constants A, B, C (GHz): 2.80172, 1.36297, 0.9819
Dipole moment mu (Debye): 4.8797
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1174.6856
Zero-point vibrational energy (Hartree): 0.134849
Internal energy at 0 K (Hartree): -458.986591
Internal energy at 298.15 K (Hartree): -458.978114
Enthalpy at 298.15 K (Hartree): -458.977169
Free energy at 298.15 K (Hartree): -459.02064
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1700.5732353421
Atomization energy at 298.15 K (kcal/mol): -1710.363003251
Atomization enthalpy at 298.15 K (kcal/mol): -1719.84529175
Atomization free energy at 298.15 K (kcal/mol): -1585.543305534