Molecule SMILES: CC(CC#N)N1CC1
Rotational constants A, B, C (GHz): 3.27851, 1.3944, 1.11018
Dipole moment mu (Debye): 5.1752
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1099.7502
Zero-point vibrational energy (Hartree): 0.153205
Internal energy at 0 K (Hartree): -343.967397
Internal energy at 298.15 K (Hartree): -343.958823
Enthalpy at 298.15 K (Hartree): -343.957879
Free energy at 298.15 K (Hartree): -344.000969
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1704.510854317
Atomization energy at 298.15 K (kcal/mol): -1715.128306597
Atomization enthalpy at 298.15 K (kcal/mol): -1725.204846119
Atomization free energy at 298.15 K (kcal/mol): -1585.0896165271