Molecule SMILES: O=CC1OC11CC(=O)C1
Rotational constants A, B, C (GHz): 3.96567, 0.92204, 0.84809
Dipole moment mu (Debye): 1.0663
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1318.2748
Zero-point vibrational energy (Hartree): 0.108802
Internal energy at 0 K (Hartree): -457.75107
Internal energy at 298.15 K (Hartree): -457.742793
Enthalpy at 298.15 K (Hartree): -457.741848
Free energy at 298.15 K (Hartree): -457.784921
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1553.1243080671
Atomization energy at 298.15 K (kcal/mol): -1561.262472288
Atomization enthalpy at 298.15 K (kcal/mol): -1569.558768777
Atomization free energy at 298.15 K (kcal/mol): -1451.341093249