Molecule SMILES: N=C1NC2=C(CCO2)O1
Rotational constants A, B, C (GHz): 4.71149, 1.299, 1.03579
Dipole moment mu (Debye): 3.3596
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1089.6977
Zero-point vibrational energy (Hartree): 0.11496
Internal energy at 0 K (Hartree): -453.945909
Internal energy at 298.15 K (Hartree): -453.938742
Enthalpy at 298.15 K (Hartree): -453.937798
Free energy at 298.15 K (Hartree): -453.97754
Heat capacity at 298.15 K (cal/mol K): 27.494
Atomization energy at 0 K (kcal/mol): -1514.512424279
Atomization energy at 298.15 K (kcal/mol): -1523.346495981
Atomization enthalpy at 298.15 K (kcal/mol): -1531.643419979
Atomization free energy at 298.15 K (kcal/mol): -1410.975949315