Molecule SMILES: O=CC12CC(=O)CC1O2
Rotational constants A, B, C (GHz): 4.25975, 1.1429, 1.00277
Dipole moment mu (Debye): 2.1358
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1134.3963
Zero-point vibrational energy (Hartree): 0.110708
Internal energy at 0 K (Hartree): -457.781019
Internal energy at 298.15 K (Hartree): -457.773205
Enthalpy at 298.15 K (Hartree): -457.772261
Free energy at 298.15 K (Hartree): -457.814001
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1571.9175751081
Atomization energy at 298.15 K (kcal/mol): -1580.3462759961
Atomization enthalpy at 298.15 K (kcal/mol): -1588.6431999941
Atomization free energy at 298.15 K (kcal/mol): -1469.589054969