Molecule SMILES: NC1=NCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.02234, 1.90631, 1.04017
Dipole moment mu (Debye): 3.5518
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1075.3305
Zero-point vibrational energy (Hartree): 0.10147
Internal energy at 0 K (Hartree): -432.912509
Internal energy at 298.15 K (Hartree): -432.904475
Enthalpy at 298.15 K (Hartree): -432.903531
Free energy at 298.15 K (Hartree): -432.945625
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1481.625305098
Atomization energy at 298.15 K (kcal/mol): -1489.026773753
Atomization enthalpy at 298.15 K (kcal/mol): -1496.730701746
Atomization free energy at 298.15 K (kcal/mol): -1385.654078638