Molecule SMILES: O=CC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.02041, 1.54302, 1.47786
Dipole moment mu (Debye): 1.7919
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 948.0946
Zero-point vibrational energy (Hartree): 0.137628
Internal energy at 0 K (Hartree): -458.977289
Internal energy at 298.15 K (Hartree): -458.970135
Enthalpy at 298.15 K (Hartree): -458.969191
Free energy at 298.15 K (Hartree): -459.009388
Heat capacity at 298.15 K (cal/mol K): 27.315
Atomization energy at 0 K (kcal/mol): -1694.7361466241
Atomization energy at 298.15 K (kcal/mol): -1705.3561089401
Atomization enthalpy at 298.15 K (kcal/mol): -1714.839024948
Atomization free energy at 298.15 K (kcal/mol): -1578.482574266