Molecule SMILES: O=CC1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.88456, 1.5033, 1.20557
Dipole moment mu (Debye): 5.4412
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1016.4619
Zero-point vibrational energy (Hartree): 0.112527
Internal energy at 0 K (Hartree): -457.796043
Internal energy at 298.15 K (Hartree): -457.788587
Enthalpy at 298.15 K (Hartree): -457.787642
Free energy at 298.15 K (Hartree): -457.828578
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1581.3452703241
Atomization energy at 298.15 K (kcal/mol): -1589.998619434
Atomization enthalpy at 298.15 K (kcal/mol): -1598.294915923
Atomization free energy at 298.15 K (kcal/mol): -1478.736253662