Molecule SMILES: CCC1OCOC1(C)C
Rotational constants A, B, C (GHz): 2.35196, 1.36197, 1.11058
Dipole moment mu (Debye): 1.1683
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1252.8444
Zero-point vibrational energy (Hartree): 0.204268
Internal energy at 0 K (Hartree): -425.443692
Internal energy at 298.15 K (Hartree): -425.433606
Enthalpy at 298.15 K (Hartree): -425.432662
Free energy at 298.15 K (Hartree): -425.478463
Heat capacity at 298.15 K (cal/mol K): 37.63
Atomization energy at 0 K (kcal/mol): -2123.0562197721
Atomization energy at 298.15 K (kcal/mol): -2137.168269673
Atomization enthalpy at 298.15 K (kcal/mol): -2150.209161711
Atomization free energy at 298.15 K (kcal/mol): -1968.622489818