Molecule SMILES: CC1OCC(C)(O1)C=O
Rotational constants A, B, C (GHz): 2.94313, 1.25865, 1.12025
Dipole moment mu (Debye): 2.3404
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1171.5931
Zero-point vibrational energy (Hartree): 0.156425
Internal energy at 0 K (Hartree): -460.182267
Internal energy at 298.15 K (Hartree): -460.172796
Enthalpy at 298.15 K (Hartree): -460.171852
Free energy at 298.15 K (Hartree): -460.217302
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1823.0190665121
Atomization energy at 298.15 K (kcal/mol): -1833.9621959631
Atomization enthalpy at 298.15 K (kcal/mol): -1844.6311039811
Atomization free energy at 298.15 K (kcal/mol): -1695.2368988061