Molecule SMILES: CCCC1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.30975, 0.96145, 0.87596
Dipole moment mu (Debye): 1.6028
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1432.4973
Zero-point vibrational energy (Hartree): 0.181747
Internal energy at 0 K (Hartree): -424.18133
Internal energy at 298.15 K (Hartree): -424.172191
Enthalpy at 298.15 K (Hartree): -424.171247
Free energy at 298.15 K (Hartree): -424.215618
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -1958.7643234281
Atomization energy at 298.15 K (kcal/mol): -1971.693518864
Atomization enthalpy at 298.15 K (kcal/mol): -1983.548418892
Atomization free energy at 298.15 K (kcal/mol): -1817.398468399