Molecule SMILES: OC1C2CC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.65288, 1.7869, 1.32198
Dipole moment mu (Debye): 2.1531
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 967.2833
Zero-point vibrational energy (Hartree): 0.137133
Internal energy at 0 K (Hartree): -458.969499
Internal energy at 298.15 K (Hartree): -458.96227
Enthalpy at 298.15 K (Hartree): -458.961326
Free energy at 298.15 K (Hartree): -459.00112
Heat capacity at 298.15 K (cal/mol K): 28.783
Atomization energy at 0 K (kcal/mol): -1689.8478515141
Atomization energy at 298.15 K (kcal/mol): -1700.420750655
Atomization enthalpy at 298.15 K (kcal/mol): -1709.903666663
Atomization free energy at 298.15 K (kcal/mol): -1573.2943298541