Molecule SMILES: CC1OC2CC(=O)C2O1
Rotational constants A, B, C (GHz): 3.04505, 1.3978, 1.20422
Dipole moment mu (Debye): 2.9433
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1073.028
Zero-point vibrational energy (Hartree): 0.134958
Internal energy at 0 K (Hartree): -458.969523
Internal energy at 298.15 K (Hartree): -458.961574
Enthalpy at 298.15 K (Hartree): -458.96063
Free energy at 298.15 K (Hartree): -459.002713
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1689.8629117301
Atomization energy at 298.15 K (kcal/mol): -1699.9840043911
Atomization enthalpy at 298.15 K (kcal/mol): -1709.466920399
Atomization free energy at 298.15 K (kcal/mol): -1574.2939516911