Molecule SMILES: NC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 3.95901, 2.39207, 1.60384
Dipole moment mu (Debye): 3.8481
Isotropic polarizability alpha (Bohr^3): 47.5
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 710.191
Zero-point vibrational energy (Hartree): 0.077855
Internal energy at 0 K (Hartree): -376.610619
Internal energy at 298.15 K (Hartree): -376.603529
Enthalpy at 298.15 K (Hartree): -376.602585
Free energy at 298.15 K (Hartree): -376.642033
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1112.153653479
Atomization energy at 298.15 K (kcal/mol): -1117.48057738
Atomization enthalpy at 298.15 K (kcal/mol): -1123.406772376
Atomization free energy at 298.15 K (kcal/mol): -1040.106207644