Molecule SMILES: CC1(C)CCNC1C#N
Rotational constants A, B, C (GHz): 2.13216, 1.59669, 1.19646
Dipole moment mu (Debye): 4.8883
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1142.3423
Zero-point vibrational energy (Hartree): 0.183192
Internal energy at 0 K (Hartree): -383.293043
Internal energy at 298.15 K (Hartree): -383.283603
Enthalpy at 298.15 K (Hartree): -383.282659
Free energy at 298.15 K (Hartree): -383.327154
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -2004.665979269
Atomization energy at 298.15 K (kcal/mol): -2017.4062944961
Atomization enthalpy at 298.15 K (kcal/mol): -2029.261194524
Atomization free energy at 298.15 K (kcal/mol): -1863.0848886531