Molecule SMILES: OC1C(O)C11CCCC1
Rotational constants A, B, C (GHz): 2.83204, 1.16396, 1.13834
Dipole moment mu (Debye): 1.7905
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1216.8167
Zero-point vibrational energy (Hartree): 0.183339
Internal energy at 0 K (Hartree): -424.216826
Internal energy at 298.15 K (Hartree): -424.208022
Enthalpy at 298.15 K (Hartree): -424.207078
Free energy at 298.15 K (Hartree): -424.25033
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -1981.0383828921
Atomization energy at 298.15 K (kcal/mol): -1994.177793843
Atomization enthalpy at 298.15 K (kcal/mol): -2006.032693871
Atomization free energy at 298.15 K (kcal/mol): -1839.180560807