Molecule SMILES: OC1C(O)C11CC2CC12
Rotational constants A, B, C (GHz): 3.13099, 1.26458, 1.15247
Dipole moment mu (Debye): 1.9221
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1135.5258
Zero-point vibrational energy (Hartree): 0.158734
Internal energy at 0 K (Hartree): -422.961836
Internal energy at 298.15 K (Hartree): -422.953459
Enthalpy at 298.15 K (Hartree): -422.952514
Free energy at 298.15 K (Hartree): -422.99455
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1821.3724828961
Atomization energy at 298.15 K (kcal/mol): -1833.002734702
Atomization enthalpy at 298.15 K (kcal/mol): -1843.671015211
Atomization free energy at 298.15 K (kcal/mol): -1692.389890473