Molecule SMILES: CC1CC2OC(CO)C12
Rotational constants A, B, C (GHz): 2.51337, 1.33259, 1.04547
Dipole moment mu (Debye): 2.6157
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1224.7495
Zero-point vibrational energy (Hartree): 0.182699
Internal energy at 0 K (Hartree): -424.185412
Internal energy at 298.15 K (Hartree): -424.176516
Enthalpy at 298.15 K (Hartree): -424.175572
Free energy at 298.15 K (Hartree): -424.219306
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1961.3258151661
Atomization energy at 298.15 K (kcal/mol): -1974.407495289
Atomization enthalpy at 298.15 K (kcal/mol): -1986.262395317
Atomization free energy at 298.15 K (kcal/mol): -1819.712721591