Molecule SMILES: NC(=O)NC(CO)C#N
Rotational constants A, B, C (GHz): 2.43532, 1.07321, 0.88846
Dipole moment mu (Debye): 4.4173
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1323.9439
Zero-point vibrational energy (Hartree): 0.123935
Internal energy at 0 K (Hartree): -471.248378
Internal energy at 298.15 K (Hartree): -471.238634
Enthalpy at 298.15 K (Hartree): -471.23769
Free energy at 298.15 K (Hartree): -471.28431
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -1555.367652742
Atomization energy at 298.15 K (kcal/mol): -1563.472558986
Atomization enthalpy at 298.15 K (kcal/mol): -1572.362478989
Atomization free energy at 298.15 K (kcal/mol): -1447.536506182