Molecule SMILES: O=C1CCC11COCO1
Rotational constants A, B, C (GHz): 3.07477, 1.35194, 1.20868
Dipole moment mu (Debye): 2.2262
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1072.2089
Zero-point vibrational energy (Hartree): 0.135745
Internal energy at 0 K (Hartree): -458.963198
Internal energy at 298.15 K (Hartree): -458.955229
Enthalpy at 298.15 K (Hartree): -458.954284
Free energy at 298.15 K (Hartree): -458.99663
Heat capacity at 298.15 K (cal/mol K): 29.186
Atomization energy at 0 K (kcal/mol): -1685.8939173051
Atomization energy at 298.15 K (kcal/mol): -1696.0024597861
Atomization enthalpy at 298.15 K (kcal/mol): -1705.484748285
Atomization free energy at 298.15 K (kcal/mol): -1570.4768144441