Molecule SMILES: CCC1COCOC1
Rotational constants A, B, C (GHz): 4.20977, 1.35004, 1.09598
Dipole moment mu (Debye): 1.9434
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1119.5121
Zero-point vibrational energy (Hartree): 0.1787
Internal energy at 0 K (Hartree): -386.1468
Internal energy at 298.15 K (Hartree): -386.138824
Enthalpy at 298.15 K (Hartree): -386.13788
Free energy at 298.15 K (Hartree): -386.179218
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1840.944488606
Atomization energy at 298.15 K (kcal/mol): -1853.714296756
Atomization enthalpy at 298.15 K (kcal/mol): -1864.976828288
Atomization free energy at 298.15 K (kcal/mol): -1707.532310152