Molecule SMILES: CC(=O)NC(=NC)NC
Rotational constants A, B, C (GHz): 3.0192, 0.99398, 0.7656
Dipole moment mu (Debye): 0.7741
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1518.9461
Zero-point vibrational energy (Hartree): 0.169515
Internal energy at 0 K (Hartree): -436.507785
Internal energy at 298.15 K (Hartree): -436.49682
Enthalpy at 298.15 K (Hartree): -436.495876
Free energy at 298.15 K (Hartree): -436.545631
Heat capacity at 298.15 K (cal/mol K): 37.277
Atomization energy at 0 K (kcal/mol): -1854.13849284
Atomization energy at 298.15 K (kcal/mol): -1865.03204908
Atomization enthalpy at 298.15 K (kcal/mol): -1876.293953103
Atomization free energy at 298.15 K (kcal/mol): -1721.022498634