Molecule SMILES: O=CC1OC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.54262, 1.46233, 1.0554
Dipole moment mu (Debye): 2.3474
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1101.6398
Zero-point vibrational energy (Hartree): 0.110903
Internal energy at 0 K (Hartree): -457.777947
Internal energy at 298.15 K (Hartree): -457.769777
Enthalpy at 298.15 K (Hartree): -457.768833
Free energy at 298.15 K (Hartree): -457.811547
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1569.98986746
Atomization energy at 298.15 K (kcal/mol): -1578.195175144
Atomization enthalpy at 298.15 K (kcal/mol): -1586.492099142
Atomization free energy at 298.15 K (kcal/mol): -1468.049147883