Molecule SMILES: NC1=NC2C(O)C2CO1
Rotational constants A, B, C (GHz): 2.96906, 1.48172, 1.29403
Dipole moment mu (Debye): 2.2337
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1019.3988
Zero-point vibrational energy (Hartree): 0.13807
Internal energy at 0 K (Hartree): -455.143762
Internal energy at 298.15 K (Hartree): -455.135916
Enthalpy at 298.15 K (Hartree): -455.134972
Free energy at 298.15 K (Hartree): -455.175985
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1638.324342542
Atomization energy at 298.15 K (kcal/mol): -1648.509441121
Atomization enthalpy at 298.15 K (kcal/mol): -1657.992357129
Atomization free energy at 298.15 K (kcal/mol): -1521.788391134