Molecule SMILES: C(C=O)NC(=O)NC=N
Rotational constants A, B, C (GHz): 6.9485, 0.62249, 0.58873
Dipole moment mu (Debye): 5.546
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1789.2611
Zero-point vibrational energy (Hartree): 0.122562
Internal energy at 0 K (Hartree): -471.237407
Internal energy at 298.15 K (Hartree): -471.227516
Enthalpy at 298.15 K (Hartree): -471.226571
Free energy at 298.15 K (Hartree): -471.274106
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1548.483251503
Atomization energy at 298.15 K (kcal/mol): -1556.495913924
Atomization enthalpy at 298.15 K (kcal/mol): -1565.385206418
Atomization free energy at 298.15 K (kcal/mol): -1441.133404346