Molecule SMILES: O=CC12CC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.60662, 1.58373, 1.28355
Dipole moment mu (Debye): 3.0618
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 990.6298
Zero-point vibrational energy (Hartree): 0.111835
Internal energy at 0 K (Hartree): -457.748618
Internal energy at 298.15 K (Hartree): -457.741058
Enthalpy at 298.15 K (Hartree): -457.740113
Free energy at 298.15 K (Hartree): -457.781083
Heat capacity at 298.15 K (cal/mol K): 27.935
Atomization energy at 0 K (kcal/mol): -1551.5856559991
Atomization energy at 298.15 K (kcal/mol): -1560.1737441731
Atomization enthalpy at 298.15 K (kcal/mol): -1568.4700406621
Atomization free energy at 298.15 K (kcal/mol): -1448.932713707