Molecule SMILES: CNC1(CC1(C)N)C#N
Rotational constants A, B, C (GHz): 2.03996, 1.54669, 1.04769
Dipole moment mu (Debye): 5.7236
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1221.5507
Zero-point vibrational energy (Hartree): 0.169485
Internal energy at 0 K (Hartree): -399.310424
Internal energy at 298.15 K (Hartree): -399.300148
Enthalpy at 298.15 K (Hartree): -399.299203
Free energy at 298.15 K (Hartree): -399.34515
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -1866.968541854
Atomization energy at 298.15 K (kcal/mol): -1878.295079304
Atomization enthalpy at 298.15 K (kcal/mol): -1889.556355818
Atomization free energy at 298.15 K (kcal/mol): -1732.15074324