Molecule SMILES: C(C=O)N=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.48947, 0.99274, 0.83692
Dipole moment mu (Debye): 2.6154
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1331.404
Zero-point vibrational energy (Hartree): 0.123676
Internal energy at 0 K (Hartree): -471.255712
Internal energy at 298.15 K (Hartree): -471.246388
Enthalpy at 298.15 K (Hartree): -471.245444
Free energy at 298.15 K (Hartree): -471.290162
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1559.969803748
Atomization energy at 298.15 K (kcal/mol): -1568.338263772
Atomization enthalpy at 298.15 K (kcal/mol): -1577.2281837751
Atomization free energy at 298.15 K (kcal/mol): -1451.20868885