Molecule SMILES: CC1NC11CCC1C#N
Rotational constants A, B, C (GHz): 2.29283, 1.37466, 1.07302
Dipole moment mu (Debye): 2.7668
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1201.5918
Zero-point vibrational energy (Hartree): 0.159563
Internal energy at 0 K (Hartree): -382.056677
Internal energy at 298.15 K (Hartree): -382.047848
Enthalpy at 298.15 K (Hartree): -382.046904
Free energy at 298.15 K (Hartree): -382.090358
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1856.686806889
Atomization energy at 298.15 K (kcal/mol): -1868.0334246271
Atomization enthalpy at 298.15 K (kcal/mol): -1878.702332645
Atomization free energy at 298.15 K (kcal/mol): -1728.206849175