Molecule SMILES: NC(CNC(N)=O)C#N
Rotational constants A, B, C (GHz): 4.45012, 0.79766, 0.7145
Dipole moment mu (Debye): 6.4077
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1515.9487
Zero-point vibrational energy (Hartree): 0.136532
Internal energy at 0 K (Hartree): -451.367797
Internal energy at 298.15 K (Hartree): -451.357796
Enthalpy at 298.15 K (Hartree): -451.356852
Free energy at 298.15 K (Hartree): -451.403468
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1618.033211518
Atomization energy at 298.15 K (kcal/mol): -1626.865400693
Atomization enthalpy at 298.15 K (kcal/mol): -1636.348316701
Atomization free energy at 298.15 K (kcal/mol): -1503.300720976