Molecule SMILES: CCC1OCOCC1C
Rotational constants A, B, C (GHz): 2.55667, 1.28046, 0.99487
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1303.0121
Zero-point vibrational energy (Hartree): 0.206555
Internal energy at 0 K (Hartree): -425.440893
Internal energy at 298.15 K (Hartree): -425.431566
Enthalpy at 298.15 K (Hartree): -425.430622
Free energy at 298.15 K (Hartree): -425.474695
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -2121.2998220811
Atomization energy at 298.15 K (kcal/mol): -2135.888151313
Atomization enthalpy at 298.15 K (kcal/mol): -2148.9290433511
Atomization free energy at 298.15 K (kcal/mol): -1966.258035906