Molecule SMILES: CC1OCOCC11CN1
Rotational constants A, B, C (GHz): 2.3394, 1.74384, 1.14864
Dipole moment mu (Debye): 1.7236
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1101.4593
Zero-point vibrational energy (Hartree): 0.172462
Internal energy at 0 K (Hartree): -440.258261
Internal energy at 298.15 K (Hartree): -440.250086
Enthalpy at 298.15 K (Hartree): -440.249142
Free energy at 298.15 K (Hartree): -440.29075
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1858.4350469631
Atomization energy at 298.15 K (kcal/mol): -1871.079980822
Atomization enthalpy at 298.15 K (kcal/mol): -1882.341884845
Atomization free energy at 298.15 K (kcal/mol): -1722.31767721