Molecule SMILES: ON=C1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.8849, 1.28787, 1.07771
Dipole moment mu (Debye): 2.8846
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1101.5679
Zero-point vibrational energy (Hartree): 0.100551
Internal energy at 0 K (Hartree): -432.777022
Internal energy at 298.15 K (Hartree): -432.769254
Enthalpy at 298.15 K (Hartree): -432.76831
Free energy at 298.15 K (Hartree): -432.809641
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1396.605993215
Atomization energy at 298.15 K (kcal/mol): -1404.174379264
Atomization enthalpy at 298.15 K (kcal/mol): -1411.878307257
Atomization free energy at 298.15 K (kcal/mol): -1300.322894782