Molecule SMILES: CNC(C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.13082, 1.37112, 0.96058
Dipole moment mu (Debye): 5.8254
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1290.7597
Zero-point vibrational energy (Hartree): 0.170298
Internal energy at 0 K (Hartree): -399.298133
Internal energy at 298.15 K (Hartree): -399.288177
Enthalpy at 298.15 K (Hartree): -399.287233
Free energy at 298.15 K (Hartree): -399.333216
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -1859.255828735
Atomization energy at 298.15 K (kcal/mol): -1870.7831690651
Atomization enthalpy at 298.15 K (kcal/mol): -1882.045073088
Atomization free energy at 298.15 K (kcal/mol): -1724.662050834