Molecule SMILES: CCC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 5.38504, 1.3295, 1.21541
Dipole moment mu (Debye): 3.3004
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1010.2301
Zero-point vibrational energy (Hartree): 0.128671
Internal energy at 0 K (Hartree): -383.722332
Internal energy at 298.15 K (Hartree): -383.71461
Enthalpy at 298.15 K (Hartree): -383.713665
Free energy at 298.15 K (Hartree): -383.754662
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1575.2722382221
Atomization energy at 298.15 K (kcal/mol): -1584.6472226821
Atomization enthalpy at 298.15 K (kcal/mol): -1593.537142685
Atomization free energy at 298.15 K (kcal/mol): -1468.5467625201