Molecule SMILES: C1CN(C1)C2(CC2)C#N
Rotational constants A, B, C (GHz): 2.78737, 1.30661, 1.03702
Dipole moment mu (Debye): 4.7168
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1199.1619
Zero-point vibrational energy (Hartree): 0.15974
Internal energy at 0 K (Hartree): -382.039382
Internal energy at 298.15 K (Hartree): -382.030861
Enthalpy at 298.15 K (Hartree): -382.029916
Free energy at 298.15 K (Hartree): -382.072829
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1845.834038734
Atomization energy at 298.15 K (kcal/mol): -1857.3739292441
Atomization enthalpy at 298.15 K (kcal/mol): -1868.042209753
Atomization free energy at 298.15 K (kcal/mol): -1717.207243914