Molecule SMILES: OCC12CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.66577, 1.61495, 1.25246
Dipole moment mu (Debye): 3.0824
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1048.8362
Zero-point vibrational energy (Hartree): 0.159493
Internal energy at 0 K (Hartree): -422.965909
Internal energy at 298.15 K (Hartree): -422.957772
Enthalpy at 298.15 K (Hartree): -422.956828
Free energy at 298.15 K (Hartree): -422.998424
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1823.9283270531
Atomization energy at 298.15 K (kcal/mol): -1835.709181019
Atomization enthalpy at 298.15 K (kcal/mol): -1846.378089037
Atomization free energy at 298.15 K (kcal/mol): -1694.8208603391