Molecule SMILES: OC1C23COC12CCC3
Rotational constants A, B, C (GHz): 2.76001, 1.57546, 1.49216
Dipole moment mu (Debye): 2.1416
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 992.3926
Zero-point vibrational energy (Hartree): 0.160991
Internal energy at 0 K (Hartree): -422.97575
Internal energy at 298.15 K (Hartree): -422.968315
Enthalpy at 298.15 K (Hartree): -422.967371
Free energy at 298.15 K (Hartree): -423.007128
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1830.1036431221
Atomization energy at 298.15 K (kcal/mol): -1842.3250084061
Atomization enthalpy at 298.15 K (kcal/mol): -1852.993916424
Atomization free energy at 298.15 K (kcal/mol): -1700.282698675