Molecule SMILES: CNC(=N)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.57202, 0.85467, 0.73493
Dipole moment mu (Debye): 2.669
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1515.0433
Zero-point vibrational energy (Hartree): 0.13597
Internal energy at 0 K (Hartree): -451.354326
Internal energy at 298.15 K (Hartree): -451.344411
Enthalpy at 298.15 K (Hartree): -451.343467
Free energy at 298.15 K (Hartree): -451.390117
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -1609.580037779
Atomization energy at 298.15 K (kcal/mol): -1618.466192728
Atomization enthalpy at 298.15 K (kcal/mol): -1627.949108736
Atomization free energy at 298.15 K (kcal/mol): -1494.922848317