Molecule SMILES: C1N2CC11OCOCC21
Rotational constants A, B, C (GHz): 3.23147, 1.72111, 1.40812
Dipole moment mu (Debye): 0.91
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 942.4985
Zero-point vibrational energy (Hartree): 0.151005
Internal energy at 0 K (Hartree): -438.986805
Internal energy at 298.15 K (Hartree): -438.980353
Enthalpy at 298.15 K (Hartree): -438.979409
Free energy at 298.15 K (Hartree): -439.017351
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -1688.436583773
Atomization energy at 298.15 K (kcal/mol): -1700.385610151
Atomization enthalpy at 298.15 K (kcal/mol): -1710.461522164
Atomization free energy at 298.15 K (kcal/mol): -1564.470925805