Molecule SMILES: NC1(CC1(O)C#N)C#N
Rotational constants A, B, C (GHz): 2.07022, 1.71036, 1.11212
Dipole moment mu (Debye): 6.1323
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1063.474
Zero-point vibrational energy (Hartree): 0.099391
Internal energy at 0 K (Hartree): -432.854882
Internal energy at 298.15 K (Hartree): -432.845867
Enthalpy at 298.15 K (Hartree): -432.844923
Free energy at 298.15 K (Hartree): -432.888366
Heat capacity at 298.15 K (cal/mol K): 32.669
Atomization energy at 0 K (kcal/mol): -1445.463843955
Atomization energy at 298.15 K (kcal/mol): -1452.249726281
Atomization enthalpy at 298.15 K (kcal/mol): -1459.953654274
Atomization free energy at 298.15 K (kcal/mol): -1349.723540807