Molecule SMILES: CC(C#N)C12CCC1N2
Rotational constants A, B, C (GHz): 2.62477, 1.3196, 1.08396
Dipole moment mu (Debye): 3.4153
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1182.8613
Zero-point vibrational energy (Hartree): 0.159812
Internal energy at 0 K (Hartree): -382.050953
Internal energy at 298.15 K (Hartree): -382.042219
Enthalpy at 298.15 K (Hartree): -382.041275
Free energy at 298.15 K (Hartree): -382.08468
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1853.094945373
Atomization energy at 298.15 K (kcal/mol): -1864.5011764661
Atomization enthalpy at 298.15 K (kcal/mol): -1875.170084484
Atomization free energy at 298.15 K (kcal/mol): -1724.643853073