Molecule SMILES: CC1(O)C2CC11COC21
Rotational constants A, B, C (GHz): 2.62687, 1.88292, 1.50554
Dipole moment mu (Debye): 2.4684
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 952.1619
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -422.889345
Internal energy at 298.15 K (Hartree): -422.881808
Enthalpy at 298.15 K (Hartree): -422.880864
Free energy at 298.15 K (Hartree): -422.920715
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1775.8837279771
Atomization energy at 298.15 K (kcal/mol): -1788.041087343
Atomization enthalpy at 298.15 K (kcal/mol): -1798.709995361
Atomization free energy at 298.15 K (kcal/mol): -1646.0577634581