Molecule SMILES: NC(=O)C(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.13134, 1.33889, 1.20216
Dipole moment mu (Debye): 3.6749
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1120.812
Zero-point vibrational energy (Hartree): 0.123462
Internal energy at 0 K (Hartree): -471.233591
Internal energy at 298.15 K (Hartree): -471.223741
Enthalpy at 298.15 K (Hartree): -471.222797
Free energy at 298.15 K (Hartree): -471.268409
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1546.088677159
Atomization energy at 298.15 K (kcal/mol): -1554.1270674491
Atomization enthalpy at 298.15 K (kcal/mol): -1563.0169874521
Atomization free energy at 298.15 K (kcal/mol): -1437.558485573