Molecule SMILES: O=CC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.51877, 1.8843, 1.55021
Dipole moment mu (Debye): 4.0925
Isotropic polarizability alpha (Bohr^3): 57.64
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 805.6963
Zero-point vibrational energy (Hartree): 0.08143
Internal energy at 0 K (Hartree): -418.414028
Internal energy at 298.15 K (Hartree): -418.407209
Enthalpy at 298.15 K (Hartree): -418.406265
Free energy at 298.15 K (Hartree): -418.445472
Heat capacity at 298.15 K (cal/mol K): 24.277
Atomization energy at 0 K (kcal/mol): -1245.818090551
Atomization energy at 298.15 K (kcal/mol): -1252.2048771531
Atomization enthalpy at 298.15 K (kcal/mol): -1258.7234406451
Atomization free energy at 298.15 K (kcal/mol): -1165.0225417471