Molecule SMILES: CCN(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.61756, 1.92074, 1.21902
Dipole moment mu (Debye): 0.5598
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1000.4223
Zero-point vibrational energy (Hartree): 0.142579
Internal energy at 0 K (Hartree): -397.22421
Internal energy at 298.15 K (Hartree): -397.215614
Enthalpy at 298.15 K (Hartree): -397.21467
Free energy at 298.15 K (Hartree): -397.257416
Heat capacity at 298.15 K (cal/mol K): 31.458
Atomization energy at 0 K (kcal/mol): -1580.3832990271
Atomization energy at 298.15 K (kcal/mol): -1590.097138347
Atomization enthalpy at 298.15 K (kcal/mol): -1599.580681864
Atomization free energy at 298.15 K (kcal/mol): -1466.853743238