Molecule SMILES: NC1=NC(CO)CO1
Rotational constants A, B, C (GHz): 4.03701, 1.48176, 1.16359
Dipole moment mu (Debye): 3.3045
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1004.4551
Zero-point vibrational energy (Hartree): 0.132425
Internal energy at 0 K (Hartree): -417.078624
Internal energy at 298.15 K (Hartree): -417.070884
Enthalpy at 298.15 K (Hartree): -417.06994
Free energy at 298.15 K (Hartree): -417.111202
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1501.297712248
Atomization energy at 298.15 K (kcal/mol): -1510.660146528
Atomization enthalpy at 298.15 K (kcal/mol): -1519.55069404
Atomization free energy at 298.15 K (kcal/mol): -1394.11164494