Molecule SMILES: OC1CC11COC1=O
Rotational constants A, B, C (GHz): 3.79092, 1.6625, 1.39818
Dipole moment mu (Debye): 4.7098
Isotropic polarizability alpha (Bohr^3): 58.45
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 880.9466
Zero-point vibrational energy (Hartree): 0.106683
Internal energy at 0 K (Hartree): -419.676387
Internal energy at 298.15 K (Hartree): -419.669136
Enthalpy at 298.15 K (Hartree): -419.668191
Free energy at 298.15 K (Hartree): -419.70802
Heat capacity at 298.15 K (cal/mol K): 26.43
Atomization energy at 0 K (kcal/mol): -1410.108104368
Atomization energy at 298.15 K (kcal/mol): -1418.00091257
Atomization enthalpy at 298.15 K (kcal/mol): -1425.704840563
Atomization free energy at 298.15 K (kcal/mol): -1316.060192993