Molecule SMILES: CC1(CC(=O)OCO1)C
Rotational constants A, B, C (GHz): 2.68111, 1.39465, 1.1656
Dipole moment mu (Debye): 3.8459
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1125.0505
Zero-point vibrational energy (Hartree): 0.158427
Internal energy at 0 K (Hartree): -460.210454
Internal energy at 298.15 K (Hartree): -460.201651
Enthalpy at 298.15 K (Hartree): -460.200707
Free energy at 298.15 K (Hartree): -460.243807
Heat capacity at 298.15 K (cal/mol K): 33.333
Atomization energy at 0 K (kcal/mol): -1840.7066626951
Atomization energy at 298.15 K (kcal/mol): -1852.0689681581
Atomization enthalpy at 298.15 K (kcal/mol): -1862.7378761761
Atomization free energy at 298.15 K (kcal/mol): -1711.8690248511