Molecule SMILES: O=C1CC(CCN1)C#N
Rotational constants A, B, C (GHz): 3.09175, 1.15251, 0.87049
Dipole moment mu (Debye): 4.5902
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1263.4963
Zero-point vibrational energy (Hartree): 0.138676
Internal energy at 0 K (Hartree): -418.073069
Internal energy at 298.15 K (Hartree): -418.064939
Enthalpy at 298.15 K (Hartree): -418.063995
Free energy at 298.15 K (Hartree): -418.106198
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1730.639701568
Atomization energy at 298.15 K (kcal/mol): -1740.6472151
Atomization enthalpy at 298.15 K (kcal/mol): -1750.130131108
Atomization free energy at 298.15 K (kcal/mol): -1614.928296986