Molecule SMILES: CC1CC(=O)C11COC1
Rotational constants A, B, C (GHz): 2.05368, 1.70211, 1.11545
Dipole moment mu (Debye): 3.389
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1138.0097
Zero-point vibrational energy (Hartree): 0.157911
Internal energy at 0 K (Hartree): -423.011525
Internal energy at 298.15 K (Hartree): -423.002693
Enthalpy at 298.15 K (Hartree): -423.001749
Free energy at 298.15 K (Hartree): -423.046032
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1852.5527775971
Atomization energy at 298.15 K (kcal/mol): -1863.8975128081
Atomization enthalpy at 298.15 K (kcal/mol): -1874.5664208261
Atomization free energy at 298.15 K (kcal/mol): -1724.6953088111