Molecule SMILES: C1CC23CC1CCC2O3
Rotational constants A, B, C (GHz): 2.29161, 2.14563, 1.4854
Dipole moment mu (Debye): 2.1994
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 970.283
Zero-point vibrational energy (Hartree): 0.186601
Internal energy at 0 K (Hartree): -387.079578
Internal energy at 298.15 K (Hartree): -387.072689
Enthalpy at 298.15 K (Hartree): -387.071745
Free energy at 298.15 K (Hartree): -387.110357
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -2031.5898804231
Atomization energy at 298.15 K (kcal/mol): -2045.9315986181
Atomization enthalpy at 298.15 K (kcal/mol): -2057.786498646
Atomization free energy at 298.15 K (kcal/mol): -1888.2781199851