Molecule SMILES: CCNC(=O)NC(=N)C
Rotational constants A, B, C (GHz): 3.31176, 0.89071, 0.75017
Dipole moment mu (Debye): 3.6985
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1576.4386
Zero-point vibrational energy (Hartree): 0.170611
Internal energy at 0 K (Hartree): -436.533544
Internal energy at 298.15 K (Hartree): -436.523111
Enthalpy at 298.15 K (Hartree): -436.522167
Free energy at 298.15 K (Hartree): -436.570491
Heat capacity at 298.15 K (cal/mol K): 36.655
Atomization energy at 0 K (kcal/mol): -1870.302497171
Atomization energy at 298.15 K (kcal/mol): -1881.529888199
Atomization enthalpy at 298.15 K (kcal/mol): -1892.7917922221
Atomization free energy at 298.15 K (kcal/mol): -1736.622372374