Molecule SMILES: CNC1C(C)C1(N)C#N
Rotational constants A, B, C (GHz): 2.00553, 1.32491, 1.02385
Dipole moment mu (Debye): 5.6834
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1280.837
Zero-point vibrational energy (Hartree): 0.170451
Internal energy at 0 K (Hartree): -399.313692
Internal energy at 298.15 K (Hartree): -399.303453
Enthalpy at 298.15 K (Hartree): -399.302508
Free energy at 298.15 K (Hartree): -399.348712
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -1869.019241266
Atomization energy at 298.15 K (kcal/mol): -1880.368996549
Atomization enthalpy at 298.15 K (kcal/mol): -1891.630273063
Atomization free energy at 298.15 K (kcal/mol): -1734.385930298