Molecule SMILES: CC(=N)N1C=NCC1=O
Rotational constants A, B, C (GHz): 2.78535, 1.56804, 1.01592
Dipole moment mu (Debye): 2.5936
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1118.1856
Zero-point vibrational energy (Hartree): 0.125388
Internal energy at 0 K (Hartree): -434.122067
Internal energy at 298.15 K (Hartree): -434.114088
Enthalpy at 298.15 K (Hartree): -434.113144
Free energy at 298.15 K (Hartree): -434.154893
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1612.782216206
Atomization energy at 298.15 K (kcal/mol): -1621.995303344
Atomization enthalpy at 298.15 K (kcal/mol): -1630.885223347
Atomization free energy at 298.15 K (kcal/mol): -1503.258050364