Molecule SMILES: CCNC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 3.82742, 0.86176, 0.75941
Dipole moment mu (Debye): 3.0029
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1552.5208
Zero-point vibrational energy (Hartree): 0.170706
Internal energy at 0 K (Hartree): -436.514303
Internal energy at 298.15 K (Hartree): -436.503874
Enthalpy at 298.15 K (Hartree): -436.502929
Free energy at 298.15 K (Hartree): -436.550549
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -1858.228596502
Atomization energy at 298.15 K (kcal/mol): -1869.458497566
Atomization enthalpy at 298.15 K (kcal/mol): -1880.71977408
Atomization free energy at 298.15 K (kcal/mol): -1724.108587896