Molecule SMILES: O=C1OC2CCC1CO2
Rotational constants A, B, C (GHz): 2.58605, 1.73324, 1.70841
Dipole moment mu (Debye): 4.0064
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 905.0997
Zero-point vibrational energy (Hartree): 0.139517
Internal energy at 0 K (Hartree): -459.018805
Internal energy at 298.15 K (Hartree): -459.012018
Enthalpy at 298.15 K (Hartree): -459.011074
Free energy at 298.15 K (Hartree): -459.050067
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1720.7878102681
Atomization energy at 298.15 K (kcal/mol): -1731.6380683871
Atomization enthalpy at 298.15 K (kcal/mol): -1741.120984395
Atomization free energy at 298.15 K (kcal/mol): -1604.0090128771