Molecule SMILES: O=C1COCC2CCC12
Rotational constants A, B, C (GHz): 2.2738, 1.88301, 1.1656
Dipole moment mu (Debye): 2.2495
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1066.4473
Zero-point vibrational energy (Hartree): 0.160822
Internal energy at 0 K (Hartree): -423.032829
Internal energy at 298.15 K (Hartree): -423.025113
Enthalpy at 298.15 K (Hartree): -423.024169
Free energy at 298.15 K (Hartree): -423.065632
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1865.921229333
Atomization energy at 298.15 K (kcal/mol): -1877.966264588
Atomization enthalpy at 298.15 K (kcal/mol): -1888.635172606
Atomization free energy at 298.15 K (kcal/mol): -1736.994485211