Molecule SMILES: CC1CC(N)(C1)C#N
Rotational constants A, B, C (GHz): 3.59533, 1.43312, 1.23968
Dipole moment mu (Debye): 2.9447
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1041.8177
Zero-point vibrational energy (Hartree): 0.154025
Internal energy at 0 K (Hartree): -343.990204
Internal energy at 298.15 K (Hartree): -343.981725
Enthalpy at 298.15 K (Hartree): -343.980781
Free energy at 298.15 K (Hartree): -344.022968
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1718.82245208
Atomization energy at 298.15 K (kcal/mol): -1729.499517715
Atomization enthalpy at 298.15 K (kcal/mol): -1739.576057237
Atomization free energy at 298.15 K (kcal/mol): -1598.894187018