Molecule SMILES: O=C1NCC(N1)C#N
Rotational constants A, B, C (GHz): 4.0957, 1.58652, 1.3889
Dipole moment mu (Debye): 4.3166
Isotropic polarizability alpha (Bohr^3): 58.3
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 873.0252
Zero-point vibrational energy (Hartree): 0.098396
Internal energy at 0 K (Hartree): -394.837229
Internal energy at 298.15 K (Hartree): -394.830394
Enthalpy at 298.15 K (Hartree): -394.82945
Free energy at 298.15 K (Hartree): -394.868548
Heat capacity at 298.15 K (cal/mol K): 24.916
Atomization energy at 0 K (kcal/mol): -1338.234478526
Atomization energy at 298.15 K (kcal/mol): -1345.4991502191
Atomization enthalpy at 298.15 K (kcal/mol): -1352.610709716
Atomization free energy at 298.15 K (kcal/mol): -1250.262736798