Molecule SMILES: NC1=NCC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.17045, 1.31729, 0.99257
Dipole moment mu (Debye): 4.2415
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1123.0338
Zero-point vibrational energy (Hartree): 0.101983
Internal energy at 0 K (Hartree): -432.91603
Internal energy at 298.15 K (Hartree): -432.907931
Enthalpy at 298.15 K (Hartree): -432.906987
Free energy at 298.15 K (Hartree): -432.949117
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1483.834764287
Atomization energy at 298.15 K (kcal/mol): -1491.195444857
Atomization enthalpy at 298.15 K (kcal/mol): -1498.89937285
Atomization free energy at 298.15 K (kcal/mol): -1387.845340066