Molecule SMILES: CC1CC(=O)OCC1=O
Rotational constants A, B, C (GHz): 2.80913, 1.37399, 0.96886
Dipole moment mu (Debye): 2.1464
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1173.7037
Zero-point vibrational energy (Hartree): 0.135276
Internal energy at 0 K (Hartree): -459.025647
Internal energy at 298.15 K (Hartree): -459.017186
Enthalpy at 298.15 K (Hartree): -459.016242
Free energy at 298.15 K (Hartree): -459.059246
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1725.0812268461
Atomization energy at 298.15 K (kcal/mol): -1734.881034899
Atomization enthalpy at 298.15 K (kcal/mol): -1744.363950907
Atomization free energy at 298.15 K (kcal/mol): -1609.768917988