Molecule SMILES: OC1CCC11OC1C=O
Rotational constants A, B, C (GHz): 2.99981, 1.16609, 1.00041
Dipole moment mu (Debye): 3.0513
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1206.8638
Zero-point vibrational energy (Hartree): 0.133789
Internal energy at 0 K (Hartree): -458.934396
Internal energy at 298.15 K (Hartree): -458.925835
Enthalpy at 298.15 K (Hartree): -458.924891
Free energy at 298.15 K (Hartree): -458.967879
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1667.8204030871
Atomization energy at 298.15 K (kcal/mol): -1677.55746024
Atomization enthalpy at 298.15 K (kcal/mol): -1687.040376248
Atomization free energy at 298.15 K (kcal/mol): -1552.435303185