Molecule SMILES: OC12CC1C(=O)C(=O)C2
Rotational constants A, B, C (GHz): 2.86042, 1.46265, 1.13729
Dipole moment mu (Debye): 5.1766
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1047.2784
Zero-point vibrational energy (Hartree): 0.11134
Internal energy at 0 K (Hartree): -457.781286
Internal energy at 298.15 K (Hartree): -457.773465
Enthalpy at 298.15 K (Hartree): -457.772521
Free energy at 298.15 K (Hartree): -457.813635
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1572.0851200111
Atomization energy at 298.15 K (kcal/mol): -1580.509428336
Atomization enthalpy at 298.15 K (kcal/mol): -1588.806352334
Atomization free energy at 298.15 K (kcal/mol): -1469.359386675