Molecule SMILES: CC12OCC3C1C2C3O
Rotational constants A, B, C (GHz): 3.03168, 1.57131, 1.24104
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1047.8268
Zero-point vibrational energy (Hartree): 0.159579
Internal energy at 0 K (Hartree): -422.994847
Internal energy at 298.15 K (Hartree): -422.987037
Enthalpy at 298.15 K (Hartree): -422.986093
Free energy at 298.15 K (Hartree): -423.026636
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -1842.0871824951
Atomization energy at 298.15 K (kcal/mol): -1854.073231904
Atomization enthalpy at 298.15 K (kcal/mol): -1864.742139922
Atomization free energy at 298.15 K (kcal/mol): -1712.524144247