Molecule SMILES: O=CCC12CCC1O2
Rotational constants A, B, C (GHz): 5.30918, 1.24096, 1.13817
Dipole moment mu (Debye): 2.8747
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1046.3729
Zero-point vibrational energy (Hartree): 0.128763
Internal energy at 0 K (Hartree): -383.710848
Internal energy at 298.15 K (Hartree): -383.703202
Enthalpy at 298.15 K (Hartree): -383.702258
Free energy at 298.15 K (Hartree): -383.743784
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1568.0659248661
Atomization energy at 298.15 K (kcal/mol): -1577.4886000101
Atomization enthalpy at 298.15 K (kcal/mol): -1586.379147522
Atomization free energy at 298.15 K (kcal/mol): -1461.7207196181