Molecule SMILES: C1CC1CNCC#N
Rotational constants A, B, C (GHz): 6.94163, 0.8039, 0.77889
Dipole moment mu (Debye): 4.5321
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1449.8915
Zero-point vibrational energy (Hartree): 0.154261
Internal energy at 0 K (Hartree): -343.96806
Internal energy at 298.15 K (Hartree): -343.959452
Enthalpy at 298.15 K (Hartree): -343.958508
Free energy at 298.15 K (Hartree): -344.002317
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1704.926892784
Atomization energy at 298.15 K (kcal/mol): -1715.523009758
Atomization enthalpy at 298.15 K (kcal/mol): -1725.59954928
Atomization free energy at 298.15 K (kcal/mol): -1585.935498659