Molecule SMILES: CC12CCC(CO1)C2O
Rotational constants A, B, C (GHz): 2.16442, 1.92363, 1.5539
Dipole moment mu (Debye): 1.4276
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 996.7382
Zero-point vibrational energy (Hartree): 0.18448
Internal energy at 0 K (Hartree): -424.246519
Internal energy at 298.15 K (Hartree): -424.238494
Enthalpy at 298.15 K (Hartree): -424.23755
Free energy at 298.15 K (Hartree): -424.278324
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1999.671007629
Atomization energy at 298.15 K (kcal/mol): -2013.2992480911
Atomization enthalpy at 298.15 K (kcal/mol): -2025.154148119
Atomization free energy at 298.15 K (kcal/mol): -1856.7470477531