Molecule SMILES: CC1(NCC11CC1)C#N
Rotational constants A, B, C (GHz): 2.22609, 1.4797, 1.38038
Dipole moment mu (Debye): 3.1218
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1083.2354
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -382.049979
Internal energy at 298.15 K (Hartree): -382.041123
Enthalpy at 298.15 K (Hartree): -382.040179
Free energy at 298.15 K (Hartree): -382.083281
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1852.483751607
Atomization energy at 298.15 K (kcal/mol): -1863.8134266021
Atomization enthalpy at 298.15 K (kcal/mol): -1874.48233462
Atomization free energy at 298.15 K (kcal/mol): -1723.765967982