Molecule SMILES: O=CC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.29008, 1.70115, 1.38042
Dipole moment mu (Debye): 5.0097
Isotropic polarizability alpha (Bohr^3): 56.85
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 844.6212
Zero-point vibrational energy (Hartree): 0.08256
Internal energy at 0 K (Hartree): -418.4754
Internal energy at 298.15 K (Hartree): -418.468805
Enthalpy at 298.15 K (Hartree): -418.467861
Free energy at 298.15 K (Hartree): -418.506505
Heat capacity at 298.15 K (cal/mol K): 23.878
Atomization energy at 0 K (kcal/mol): -1284.3295728991
Atomization energy at 298.15 K (kcal/mol): -1290.856921517
Atomization enthalpy at 298.15 K (kcal/mol): -1297.3754850091
Atomization free energy at 298.15 K (kcal/mol): -1203.321298544