Molecule SMILES: O=CC12CC1OC(=O)O2
Rotational constants A, B, C (GHz): 3.10042, 1.46577, 1.12874
Dipole moment mu (Debye): 5.5044
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1017.0855
Zero-point vibrational energy (Hartree): 0.088189
Internal energy at 0 K (Hartree): -493.729895
Internal energy at 298.15 K (Hartree): -493.722784
Enthalpy at 298.15 K (Hartree): -493.721839
Free energy at 298.15 K (Hartree): -493.761887
Heat capacity at 298.15 K (cal/mol K): 26.175
Atomization energy at 0 K (kcal/mol): -1403.5035721431
Atomization energy at 298.15 K (kcal/mol): -1410.595678861
Atomization enthalpy at 298.15 K (kcal/mol): -1417.7059833401
Atomization free energy at 298.15 K (kcal/mol): -1313.6687561941