Molecule SMILES: N=CN1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.33255, 1.86816, 1.0442
Dipole moment mu (Debye): 2.2016
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1055.5497
Zero-point vibrational energy (Hartree): 0.102019
Internal energy at 0 K (Hartree): -470.051413
Internal energy at 298.15 K (Hartree): -470.043704
Enthalpy at 298.15 K (Hartree): -470.04276
Free energy at 298.15 K (Hartree): -470.084182
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1432.112962471
Atomization energy at 298.15 K (kcal/mol): -1439.717744042
Atomization enthalpy at 298.15 K (kcal/mol): -1447.421672035
Atomization free energy at 298.15 K (kcal/mol): -1335.667966716