Molecule SMILES: NC(=N)C(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.08086, 1.47234, 1.13185
Dipole moment mu (Debye): 3.2908
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1119.5875
Zero-point vibrational energy (Hartree): 0.123576
Internal energy at 0 K (Hartree): -471.211453
Internal energy at 298.15 K (Hartree): -471.202018
Enthalpy at 298.15 K (Hartree): -471.201073
Free energy at 298.15 K (Hartree): -471.245698
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -1532.196882917
Atomization energy at 298.15 K (kcal/mol): -1540.495689442
Atomization enthalpy at 298.15 K (kcal/mol): -1549.384981936
Atomization free energy at 298.15 K (kcal/mol): -1423.307128674