Molecule SMILES: OC1C2CC2(O)C11CO1
Rotational constants A, B, C (GHz): 2.12166, 1.8029, 1.29136
Dipole moment mu (Debye): 2.0871
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1022.7622
Zero-point vibrational energy (Hartree): 0.134204
Internal energy at 0 K (Hartree): -458.89604
Internal energy at 298.15 K (Hartree): -458.887704
Enthalpy at 298.15 K (Hartree): -458.88676
Free energy at 298.15 K (Hartree): -458.928569
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1643.7516678831
Atomization energy at 298.15 K (kcal/mol): -1653.629914561
Atomization enthalpy at 298.15 K (kcal/mol): -1663.112830569
Atomization free energy at 298.15 K (kcal/mol): -1527.767924395