Molecule SMILES: OCC12CN(C1)CCO2
Rotational constants A, B, C (GHz): 3.10312, 1.4219, 1.21211
Dipole moment mu (Debye): 1.5856
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1086.4382
Zero-point vibrational energy (Hartree): 0.172976
Internal energy at 0 K (Hartree): -440.238519
Internal energy at 298.15 K (Hartree): -440.230626
Enthalpy at 298.15 K (Hartree): -440.229682
Free energy at 298.15 K (Hartree): -440.270738
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1846.046764285
Atomization energy at 298.15 K (kcal/mol): -1858.868655682
Atomization enthalpy at 298.15 K (kcal/mol): -1870.130559705
Atomization free energy at 298.15 K (kcal/mol): -1709.759967102