Molecule SMILES: CC1(COC(=O)CO1)C
Rotational constants A, B, C (GHz): 3.22062, 1.25749, 1.14845
Dipole moment mu (Debye): 3.8895
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1140.6117
Zero-point vibrational energy (Hartree): 0.15815
Internal energy at 0 K (Hartree): -460.202664
Internal energy at 298.15 K (Hartree): -460.193763
Enthalpy at 298.15 K (Hartree): -460.192819
Free energy at 298.15 K (Hartree): -460.236
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1835.8183675851
Atomization energy at 298.15 K (kcal/mol): -1847.119177166
Atomization enthalpy at 298.15 K (kcal/mol): -1857.788085184
Atomization free energy at 298.15 K (kcal/mol): -1706.970062088