Molecule SMILES: CCNC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.23348, 1.18894, 0.98814
Dipole moment mu (Debye): 1.3809
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1196.265
Zero-point vibrational energy (Hartree): 0.142381
Internal energy at 0 K (Hartree): -397.233804
Internal energy at 298.15 K (Hartree): -397.22464
Enthalpy at 298.15 K (Hartree): -397.223696
Free energy at 298.15 K (Hartree): -397.268689
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1586.4036203731
Atomization energy at 298.15 K (kcal/mol): -1595.761034581
Atomization enthalpy at 298.15 K (kcal/mol): -1605.244578098
Atomization free energy at 298.15 K (kcal/mol): -1473.927652195