Molecule SMILES: OC12C3CC1C(O3)C2=O
Rotational constants A, B, C (GHz): 2.68702, 2.02257, 1.49469
Dipole moment mu (Debye): 2.4408
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 875.0485
Zero-point vibrational energy (Hartree): 0.113091
Internal energy at 0 K (Hartree): -457.720622
Internal energy at 298.15 K (Hartree): -457.713824
Enthalpy at 298.15 K (Hartree): -457.712879
Free energy at 298.15 K (Hartree): -457.751623
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1534.0179140351
Atomization energy at 298.15 K (kcal/mol): -1543.0841640671
Atomization enthalpy at 298.15 K (kcal/mol): -1551.380460556
Atomization free energy at 298.15 K (kcal/mol): -1430.4462985671