Molecule SMILES: c1c(oc(c1N)N)C=O
Rotational constants A, B, C (GHz): 3.63255, 1.12546, 0.86361
Dipole moment mu (Debye): 5.515
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1260.7638
Zero-point vibrational energy (Hartree): 0.113173
Internal energy at 0 K (Hartree): -453.981257
Internal energy at 298.15 K (Hartree): -453.972811
Enthalpy at 298.15 K (Hartree): -453.971867
Free energy at 298.15 K (Hartree): -454.014261
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1536.693612411
Atomization energy at 298.15 K (kcal/mol): -1544.725100102
Atomization enthalpy at 298.15 K (kcal/mol): -1553.0220241
Atomization free energy at 298.15 K (kcal/mol): -1434.018707304