Molecule SMILES: CC1(NCC11CN1)C#N
Rotational constants A, B, C (GHz): 2.21402, 1.51733, 1.3987
Dipole moment mu (Debye): 3.0825
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1055.7972
Zero-point vibrational energy (Hartree): 0.147806
Internal energy at 0 K (Hartree): -398.09106
Internal energy at 298.15 K (Hartree): -398.082355
Enthalpy at 298.15 K (Hartree): -398.081411
Free energy at 298.15 K (Hartree): -398.124313
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -1729.6582774921
Atomization energy at 298.15 K (kcal/mol): -1740.1935260931
Atomization enthalpy at 298.15 K (kcal/mol): -1750.269438106
Atomization free energy at 298.15 K (kcal/mol): -1607.287119893