Molecule SMILES: OC12CC3CCOC1C23
Rotational constants A, B, C (GHz): 3.00848, 1.61649, 1.32975
Dipole moment mu (Debye): 1.1193
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1004.7149
Zero-point vibrational energy (Hartree): 0.16131
Internal energy at 0 K (Hartree): -422.990846
Internal energy at 298.15 K (Hartree): -422.983434
Enthalpy at 298.15 K (Hartree): -422.98249
Free energy at 298.15 K (Hartree): -423.0223
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1839.576518986
Atomization energy at 298.15 K (kcal/mol): -1851.812316977
Atomization enthalpy at 298.15 K (kcal/mol): -1862.481224995
Atomization free energy at 298.15 K (kcal/mol): -1709.8032652231