Molecule SMILES: CCN(C=O)C(=NC)N
Rotational constants A, B, C (GHz): 1.912, 1.46765, 0.89608
Dipole moment mu (Debye): 0.9224
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1339.7812
Zero-point vibrational energy (Hartree): 0.17007
Internal energy at 0 K (Hartree): -436.507205
Internal energy at 298.15 K (Hartree): -436.49698
Enthalpy at 298.15 K (Hartree): -436.496036
Free energy at 298.15 K (Hartree): -436.542471
Heat capacity at 298.15 K (cal/mol K): 36.908
Atomization energy at 0 K (kcal/mol): -1853.77453762
Atomization energy at 298.15 K (kcal/mol): -1865.13245052
Atomization enthalpy at 298.15 K (kcal/mol): -1876.394354543
Atomization free energy at 298.15 K (kcal/mol): -1719.039570194