Molecule SMILES: CCC1(N)CNC1C#N
Rotational constants A, B, C (GHz): 2.1899, 1.30046, 1.09494
Dipole moment mu (Debye): 4.4621
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1228.4936
Zero-point vibrational energy (Hartree): 0.171232
Internal energy at 0 K (Hartree): -399.315163
Internal energy at 298.15 K (Hartree): -399.305485
Enthalpy at 298.15 K (Hartree): -399.304541
Free energy at 298.15 K (Hartree): -399.349538
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -1869.942307005
Atomization energy at 298.15 K (kcal/mol): -1881.644094837
Atomization enthalpy at 298.15 K (kcal/mol): -1892.90599886
Atomization free energy at 298.15 K (kcal/mol): -1734.904252732