Molecule SMILES: CC(C#N)C1CC2NC12
Rotational constants A, B, C (GHz): 2.84675, 1.24723, 0.97865
Dipole moment mu (Debye): 4.2959
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1232.3555
Zero-point vibrational energy (Hartree): 0.160065
Internal energy at 0 K (Hartree): -382.043436
Internal energy at 298.15 K (Hartree): -382.034837
Enthalpy at 298.15 K (Hartree): -382.033893
Free energy at 298.15 K (Hartree): -382.076969
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1848.37796022
Atomization energy at 298.15 K (kcal/mol): -1859.868905028
Atomization enthalpy at 298.15 K (kcal/mol): -1870.537813046
Atomization free energy at 298.15 K (kcal/mol): -1719.8051311741