Molecule SMILES: CN1CC(C1)NCC#N
Rotational constants A, B, C (GHz): 5.99496, 0.62532, 0.61424
Dipole moment mu (Debye): 3.7574
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1824.0068
Zero-point vibrational energy (Hartree): 0.170909
Internal energy at 0 K (Hartree): -399.298869
Internal energy at 298.15 K (Hartree): -399.28934
Enthalpy at 298.15 K (Hartree): -399.288396
Free energy at 298.15 K (Hartree): -399.334219
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1859.717675359
Atomization energy at 298.15 K (kcal/mol): -1871.512962032
Atomization enthalpy at 298.15 K (kcal/mol): -1882.774866055
Atomization free energy at 298.15 K (kcal/mol): -1725.291442361