Molecule SMILES: O=C1C2CC3CC3C1O2
Rotational constants A, B, C (GHz): 2.54181, 1.85371, 1.64779
Dipole moment mu (Debye): 2.3979
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 903.4396
Zero-point vibrational energy (Hartree): 0.137881
Internal energy at 0 K (Hartree): -421.812442
Internal energy at 298.15 K (Hartree): -421.805687
Enthalpy at 298.15 K (Hartree): -421.804743
Free energy at 298.15 K (Hartree): -421.843406
Heat capacity at 298.15 K (cal/mol K): 27.481
Atomization energy at 0 K (kcal/mol): -1727.969023264
Atomization energy at 298.15 K (kcal/mol): -1738.8399891801
Atomization enthalpy at 298.15 K (kcal/mol): -1748.322905188
Atomization free energy at 298.15 K (kcal/mol): -1611.259251863