Molecule SMILES: O=CC(C#N)N1CCC1
Rotational constants A, B, C (GHz): 2.64844, 1.22626, 1.00119
Dipole moment mu (Debye): 4.6756
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1214.0112
Zero-point vibrational energy (Hartree): 0.134917
Internal energy at 0 K (Hartree): -417.992441
Internal energy at 298.15 K (Hartree): -417.983502
Enthalpy at 298.15 K (Hartree): -417.982558
Free energy at 298.15 K (Hartree): -418.027097
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1680.044905916
Atomization energy at 298.15 K (kcal/mol): -1689.544764667
Atomization enthalpy at 298.15 K (kcal/mol): -1699.027680675
Atomization free energy at 298.15 K (kcal/mol): -1565.2917075771