Molecule SMILES: CC1CC2OC1C(=O)O2
Rotational constants A, B, C (GHz): 2.24525, 2.07272, 1.47147
Dipole moment mu (Debye): 3.7453
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 938.7237
Zero-point vibrational energy (Hartree): 0.137914
Internal energy at 0 K (Hartree): -459.01237
Internal energy at 298.15 K (Hartree): -459.005216
Enthalpy at 298.15 K (Hartree): -459.004272
Free energy at 298.15 K (Hartree): -459.043945
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1716.7497898531
Atomization energy at 298.15 K (kcal/mol): -1727.3697521691
Atomization enthalpy at 298.15 K (kcal/mol): -1736.8526681771
Atomization free energy at 298.15 K (kcal/mol): -1600.1674027791