Molecule SMILES: OC1CC11COCO1
Rotational constants A, B, C (GHz): 3.99838, 1.6548, 1.47133
Dipole moment mu (Debye): 2.2218
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 884.1563
Zero-point vibrational energy (Hartree): 0.130374
Internal energy at 0 K (Hartree): -420.845534
Internal energy at 298.15 K (Hartree): -420.838115
Enthalpy at 298.15 K (Hartree): -420.837171
Free energy at 298.15 K (Hartree): -420.877609
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1515.9067492771
Atomization energy at 298.15 K (kcal/mol): -1525.471241455
Atomization enthalpy at 298.15 K (kcal/mol): -1534.361788967
Atomization free energy at 298.15 K (kcal/mol): -1408.7652351081