Molecule SMILES: NCC(NC(N)=O)C#N
Rotational constants A, B, C (GHz): 1.92892, 1.29278, 0.8497
Dipole moment mu (Debye): 6.4358
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1345.711
Zero-point vibrational energy (Hartree): 0.13691
Internal energy at 0 K (Hartree): -451.366735
Internal energy at 298.15 K (Hartree): -451.356987
Enthalpy at 298.15 K (Hartree): -451.356043
Free energy at 298.15 K (Hartree): -451.401935
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1617.36679696
Atomization energy at 298.15 K (kcal/mol): -1626.357745912
Atomization enthalpy at 298.15 K (kcal/mol): -1635.84066192
Atomization free energy at 298.15 K (kcal/mol): -1502.338749679