Molecule SMILES: CNC(=N)C(=O)CO
Rotational constants A, B, C (GHz): 5.0638, 1.14573, 0.94532
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1190.4235
Zero-point vibrational energy (Hartree): 0.128718
Internal energy at 0 K (Hartree): -417.073709
Internal energy at 298.15 K (Hartree): -417.064301
Enthalpy at 298.15 K (Hartree): -417.063356
Free energy at 298.15 K (Hartree): -417.109169
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1498.213505513
Atomization energy at 298.15 K (kcal/mol): -1506.529254781
Atomization enthalpy at 298.15 K (kcal/mol): -1515.419174784
Atomization free energy at 298.15 K (kcal/mol): -1392.835919143