Molecule SMILES: C(C=O)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.18401, 0.76298, 0.6786
Dipole moment mu (Debye): 4.003
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1584.8113
Zero-point vibrational energy (Hartree): 0.122879
Internal energy at 0 K (Hartree): -471.254401
Internal energy at 298.15 K (Hartree): -471.244579
Enthalpy at 298.15 K (Hartree): -471.243635
Free energy at 298.15 K (Hartree): -471.290803
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1559.147139449
Atomization energy at 298.15 K (kcal/mol): -1567.203099991
Atomization enthalpy at 298.15 K (kcal/mol): -1576.093019994
Atomization free energy at 298.15 K (kcal/mol): -1451.610922119