Molecule SMILES: C1CC23CC(COC12)O3
Rotational constants A, B, C (GHz): 2.85644, 1.96502, 1.47201
Dipole moment mu (Debye): 1.9711
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 936.0978
Zero-point vibrational energy (Hartree): 0.161524
Internal energy at 0 K (Hartree): -422.986207
Internal energy at 298.15 K (Hartree): -422.97938
Enthalpy at 298.15 K (Hartree): -422.978435
Free energy at 298.15 K (Hartree): -423.017077
Heat capacity at 298.15 K (cal/mol K): 28.455
Atomization energy at 0 K (kcal/mol): -1836.665504735
Atomization energy at 298.15 K (kcal/mol): -1849.2683954911
Atomization enthalpy at 298.15 K (kcal/mol): -1859.936676
Atomization free energy at 298.15 K (kcal/mol): -1706.525785716