Molecule SMILES: CN(C(=O)CN)C(=O)N
Rotational constants A, B, C (GHz): 3.24147, 1.07802, 0.82063
Dipole moment mu (Debye): 1.0206
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1356.9842
Zero-point vibrational energy (Hartree): 0.147375
Internal energy at 0 K (Hartree): -472.470042
Internal energy at 298.15 K (Hartree): -472.459905
Enthalpy at 298.15 K (Hartree): -472.458961
Free energy at 298.15 K (Hartree): -472.506013
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1694.121187804
Atomization energy at 298.15 K (kcal/mol): -1703.756588499
Atomization enthalpy at 298.15 K (kcal/mol): -1713.832500512
Atomization free energy at 298.15 K (kcal/mol): -1572.943552323