Molecule SMILES: O=CC12CCC(CC1)O2
Rotational constants A, B, C (GHz): 3.12376, 1.44667, 1.27835
Dipole moment mu (Debye): 2.952
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1046.441
Zero-point vibrational energy (Hartree): 0.161045
Internal energy at 0 K (Hartree): -423.054208
Internal energy at 298.15 K (Hartree): -423.046577
Enthalpy at 298.15 K (Hartree): -423.045633
Free energy at 298.15 K (Hartree): -423.086563
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1879.3367442441
Atomization energy at 298.15 K (kcal/mol): -1891.4351177641
Atomization enthalpy at 298.15 K (kcal/mol): -1902.104025782
Atomization free energy at 298.15 K (kcal/mol): -1750.12887609