Molecule SMILES: OC(C=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.15987, 1.49225, 1.08029
Dipole moment mu (Debye): 2.3037
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1137.9897
Zero-point vibrational energy (Hartree): 0.13334
Internal energy at 0 K (Hartree): -458.9692
Internal energy at 298.15 K (Hartree): -458.96024
Enthalpy at 298.15 K (Hartree): -458.959295
Free energy at 298.15 K (Hartree): -459.003189
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1689.6602263231
Atomization energy at 298.15 K (kcal/mol): -1699.146907385
Atomization enthalpy at 298.15 K (kcal/mol): -1708.629195884
Atomization free energy at 298.15 K (kcal/mol): -1574.5926459751