Molecule SMILES: CC1(CCN1)C#N
Rotational constants A, B, C (GHz): 4.49069, 2.17369, 1.909
Dipole moment mu (Debye): 4.7968
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 724.2185
Zero-point vibrational energy (Hartree): 0.125766
Internal energy at 0 K (Hartree): -304.691568
Internal energy at 298.15 K (Hartree): -304.684578
Enthalpy at 298.15 K (Hartree): -304.683634
Free energy at 298.15 K (Hartree): -304.722247
Heat capacity at 298.15 K (cal/mol K): 25.754
Atomization energy at 0 K (kcal/mol): -1435.6163452181
Atomization energy at 298.15 K (kcal/mol): -1444.561486013
Atomization enthalpy at 298.15 K (kcal/mol): -1452.859665029
Atomization free energy at 298.15 K (kcal/mol): -1336.877804068