Molecule SMILES: O=CC1OC2CCCC12
Rotational constants A, B, C (GHz): 2.62148, 1.55203, 1.38591
Dipole moment mu (Debye): 3.5083
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1025.5577
Zero-point vibrational energy (Hartree): 0.160349
Internal energy at 0 K (Hartree): -423.032316
Internal energy at 298.15 K (Hartree): -423.024564
Enthalpy at 298.15 K (Hartree): -423.02362
Free energy at 298.15 K (Hartree): -423.064843
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1865.599317216
Atomization energy at 298.15 K (kcal/mol): -1877.621762147
Atomization enthalpy at 298.15 K (kcal/mol): -1888.290670165
Atomization free energy at 298.15 K (kcal/mol): -1736.49938061