Molecule SMILES: C1C23CCOC12CO3
Rotational constants A, B, C (GHz): 3.547, 2.30844, 2.17203
Dipole moment mu (Debye): 1.0031
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 721.294
Zero-point vibrational energy (Hartree): 0.131612
Internal energy at 0 K (Hartree): -383.671744
Internal energy at 298.15 K (Hartree): -383.66549
Enthalpy at 298.15 K (Hartree): -383.664546
Free energy at 298.15 K (Hartree): -383.701875
Heat capacity at 298.15 K (cal/mol K): 25.009
Atomization energy at 0 K (kcal/mol): -1543.52781293
Atomization energy at 298.15 K (kcal/mol): -1553.823980602
Atomization enthalpy at 298.15 K (kcal/mol): -1562.714528114
Atomization free energy at 298.15 K (kcal/mol): -1435.422444937