Molecule SMILES: CC(=N)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.43853, 1.01127, 0.78535
Dipole moment mu (Debye): 4.4901
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1410.3843
Zero-point vibrational energy (Hartree): 0.135953
Internal energy at 0 K (Hartree): -451.385815
Internal energy at 298.15 K (Hartree): -451.376057
Enthalpy at 298.15 K (Hartree): -451.375113
Free energy at 298.15 K (Hartree): -451.421099
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1629.33966868
Atomization energy at 298.15 K (kcal/mol): -1638.324342542
Atomization enthalpy at 298.15 K (kcal/mol): -1647.80725855
Atomization free energy at 298.15 K (kcal/mol): -1514.364332155