Molecule SMILES: CC1CN=CN1CC#N
Rotational constants A, B, C (GHz): 2.92288, 1.24667, 1.05474
Dipole moment mu (Debye): 3.6873
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1175.0357
Zero-point vibrational energy (Hartree): 0.148587
Internal energy at 0 K (Hartree): -398.148026
Internal energy at 298.15 K (Hartree): -398.139201
Enthalpy at 298.15 K (Hartree): -398.138256
Free energy at 298.15 K (Hartree): -398.18242
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1765.404955186
Atomization energy at 298.15 K (kcal/mol): -1775.8649027071
Atomization enthalpy at 298.15 K (kcal/mol): -1785.940187211
Atomization free energy at 298.15 K (kcal/mol): -1643.749785356