Molecule SMILES: CCCC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.39871, 0.91599, 0.84643
Dipole moment mu (Debye): 4.1779
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1443.1588
Zero-point vibrational energy (Hartree): 0.15849
Internal energy at 0 K (Hartree): -423.028915
Internal energy at 298.15 K (Hartree): -423.020146
Enthalpy at 298.15 K (Hartree): -423.019202
Free energy at 298.15 K (Hartree): -423.063336
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1863.4651591071
Atomization energy at 298.15 K (kcal/mol): -1874.8494273851
Atomization enthalpy at 298.15 K (kcal/mol): -1885.5183354031
Atomization free energy at 298.15 K (kcal/mol): -1735.5537245471