Molecule SMILES: O=CC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 3.71315, 1.15185, 1.0111
Dipole moment mu (Debye): 1.9681
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1175.6352
Zero-point vibrational energy (Hartree): 0.134794
Internal energy at 0 K (Hartree): -421.786998
Internal energy at 298.15 K (Hartree): -421.779133
Enthalpy at 298.15 K (Hartree): -421.778189
Free energy at 298.15 K (Hartree): -421.819603
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1712.0026842681
Atomization energy at 298.15 K (kcal/mol): -1722.177115194
Atomization enthalpy at 298.15 K (kcal/mol): -1731.660031202
Atomization free energy at 298.15 K (kcal/mol): -1596.322655136