Molecule SMILES: CCNC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 2.92375, 0.91396, 0.73335
Dipole moment mu (Debye): 1.5838
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1602.6424
Zero-point vibrational energy (Hartree): 0.170029
Internal energy at 0 K (Hartree): -436.518139
Internal energy at 298.15 K (Hartree): -436.507419
Enthalpy at 298.15 K (Hartree): -436.506475
Free energy at 298.15 K (Hartree): -436.554934
Heat capacity at 298.15 K (cal/mol K): 37.671
Atomization energy at 0 K (kcal/mol): -1860.6357210261
Atomization energy at 298.15 K (kcal/mol): -1871.683016971
Atomization enthalpy at 298.15 K (kcal/mol): -1882.944920994
Atomization free energy at 298.15 K (kcal/mol): -1726.860214861