Molecule SMILES: COC12CC3OC1(C)C23
Rotational constants A, B, C (GHz): 2.58787, 1.68831, 1.27433
Dipole moment mu (Debye): 1.0334
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1051.2145
Zero-point vibrational energy (Hartree): 0.157644
Internal energy at 0 K (Hartree): -422.949504
Internal energy at 298.15 K (Hartree): -422.941042
Enthalpy at 298.15 K (Hartree): -422.940098
Free energy at 298.15 K (Hartree): -422.982326
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1813.634041908
Atomization energy at 298.15 K (kcal/mol): -1825.210955449
Atomization enthalpy at 298.15 K (kcal/mol): -1835.879863467
Atomization free energy at 298.15 K (kcal/mol): -1684.719220457