Molecule SMILES: OCC12NC1C1NC21
Rotational constants A, B, C (GHz): 4.30382, 1.64987, 1.4714
Dipole moment mu (Debye): 2.3863
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 879.656
Zero-point vibrational energy (Hartree): 0.130632
Internal energy at 0 K (Hartree): -379.795519
Internal energy at 298.15 K (Hartree): -379.788437
Enthalpy at 298.15 K (Hartree): -379.787493
Free energy at 298.15 K (Hartree): -379.826843
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1460.322629566
Atomization energy at 298.15 K (kcal/mol): -1470.098592277
Atomization enthalpy at 298.15 K (kcal/mol): -1478.989139789
Atomization free energy at 298.15 K (kcal/mol): -1352.605689644