Molecule SMILES: OC1CC2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.25234, 2.01574, 1.4622
Dipole moment mu (Debye): 3.9719
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 936.7889
Zero-point vibrational energy (Hartree): 0.137259
Internal energy at 0 K (Hartree): -458.983682
Internal energy at 298.15 K (Hartree): -458.97634
Enthalpy at 298.15 K (Hartree): -458.975396
Free energy at 298.15 K (Hartree): -459.015499
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1698.7478116611
Atomization energy at 298.15 K (kcal/mol): -1709.2498022851
Atomization enthalpy at 298.15 K (kcal/mol): -1718.732718293
Atomization free energy at 298.15 K (kcal/mol): -1582.3172817651