Molecule SMILES: OC12CC1OC(=O)C2
Rotational constants A, B, C (GHz): 4.42864, 1.74972, 1.46599
Dipole moment mu (Debye): 4.3616
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 832.0746
Zero-point vibrational energy (Hartree): 0.107045
Internal energy at 0 K (Hartree): -419.698333
Internal energy at 298.15 K (Hartree): -419.691651
Enthalpy at 298.15 K (Hartree): -419.690706
Free energy at 298.15 K (Hartree): -419.72905
Heat capacity at 298.15 K (cal/mol K): 25.894
Atomization energy at 0 K (kcal/mol): -1423.8794168821
Atomization energy at 298.15 K (kcal/mol): -1432.129277705
Atomization enthalpy at 298.15 K (kcal/mol): -1439.833205698
Atomization free energy at 298.15 K (kcal/mol): -1329.256707263