Molecule SMILES: OC1CC11COC1C=O
Rotational constants A, B, C (GHz): 2.24018, 1.44012, 1.10168
Dipole moment mu (Debye): 2.7896
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1134.8095
Zero-point vibrational energy (Hartree): 0.133226
Internal energy at 0 K (Hartree): -458.919215
Internal energy at 298.15 K (Hartree): -458.910289
Enthalpy at 298.15 K (Hartree): -458.909345
Free energy at 298.15 K (Hartree): -458.95376
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1658.2941889581
Atomization energy at 298.15 K (kcal/mol): -1667.8022053261
Atomization enthalpy at 298.15 K (kcal/mol): -1677.285121334
Atomization free energy at 298.15 K (kcal/mol): -1543.5755036141