Molecule SMILES: OC1CCC(O)C11CO1
Rotational constants A, B, C (GHz): 2.02629, 1.80311, 1.22512
Dipole moment mu (Debye): 2.7893
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1076.7398
Zero-point vibrational energy (Hartree): 0.158693
Internal energy at 0 K (Hartree): -460.143011
Internal energy at 298.15 K (Hartree): -460.134274
Enthalpy at 298.15 K (Hartree): -460.13333
Free energy at 298.15 K (Hartree): -460.176503
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -1798.3855732081
Atomization energy at 298.15 K (kcal/mol): -1809.789294265
Atomization enthalpy at 298.15 K (kcal/mol): -1820.458202283
Atomization free energy at 298.15 K (kcal/mol): -1669.6351591151