Molecule SMILES: OC1COC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.12386, 1.92608, 1.25344
Dipole moment mu (Debye): 4.992
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1021.6969
Zero-point vibrational energy (Hartree): 0.136405
Internal energy at 0 K (Hartree): -458.992457
Internal energy at 298.15 K (Hartree): -458.984411
Enthalpy at 298.15 K (Hartree): -458.983467
Free energy at 298.15 K (Hartree): -459.02527
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1704.2542031361
Atomization energy at 298.15 K (kcal/mol): -1714.314427424
Atomization enthalpy at 298.15 K (kcal/mol): -1723.797343432
Atomization free energy at 298.15 K (kcal/mol): -1588.448672204