Molecule SMILES: O=CCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.46339, 1.06091, 1.03072
Dipole moment mu (Debye): 1.9766
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1227.0951
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -423.012331
Internal energy at 298.15 K (Hartree): -423.004356
Enthalpy at 298.15 K (Hartree): -423.003412
Free energy at 298.15 K (Hartree): -423.046267
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1853.0585498511
Atomization energy at 298.15 K (kcal/mol): -1864.9410602751
Atomization enthalpy at 298.15 K (kcal/mol): -1875.609968293
Atomization free energy at 298.15 K (kcal/mol): -1724.842773426