Molecule SMILES: CC12CCOC3C1OC23
Rotational constants A, B, C (GHz): 2.72819, 1.92863, 1.33583
Dipole moment mu (Debye): 2.0948
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 979.3811
Zero-point vibrational energy (Hartree): 0.160348
Internal energy at 0 K (Hartree): -422.965273
Internal energy at 298.15 K (Hartree): -422.958052
Enthalpy at 298.15 K (Hartree): -422.957108
Free energy at 298.15 K (Hartree): -422.99643
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1823.5292313291
Atomization energy at 298.15 K (kcal/mol): -1835.884883539
Atomization enthalpy at 298.15 K (kcal/mol): -1846.5537915571
Atomization free energy at 298.15 K (kcal/mol): -1693.569607393