Molecule SMILES: OCC(O)C1=CON=N1
Rotational constants A, B, C (GHz): 4.23314, 0.92626, 0.8882
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1287.8802
Zero-point vibrational energy (Hartree): 0.111948
Internal energy at 0 K (Hartree): -491.045343
Internal energy at 298.15 K (Hartree): -491.037088
Enthalpy at 298.15 K (Hartree): -491.036144
Free energy at 298.15 K (Hartree): -491.079174
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1440.2323014221
Atomization energy at 298.15 K (kcal/mol): -1448.383015823
Atomization enthalpy at 298.15 K (kcal/mol): -1456.679939821
Atomization free energy at 298.15 K (kcal/mol): -1337.8203225861