Molecule SMILES: O=CC12CC3OC1C3O2
Rotational constants A, B, C (GHz): 3.79736, 1.43679, 1.37049
Dipole moment mu (Debye): 2.9244
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 943.0557
Zero-point vibrational energy (Hartree): 0.112462
Internal energy at 0 K (Hartree): -457.708096
Internal energy at 298.15 K (Hartree): -457.701474
Enthalpy at 298.15 K (Hartree): -457.70053
Free energy at 298.15 K (Hartree): -457.739328
Heat capacity at 298.15 K (cal/mol K): 25.982
Atomization energy at 0 K (kcal/mol): -1526.1577363011
Atomization energy at 298.15 K (kcal/mol): -1535.3344279171
Atomization enthalpy at 298.15 K (kcal/mol): -1543.6313519151
Atomization free energy at 298.15 K (kcal/mol): -1422.7310754121