Molecule SMILES: NC1(C#N)C2CCCC12
Rotational constants A, B, C (GHz): 3.50635, 1.17409, 1.1592
Dipole moment mu (Debye): 3.4624
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1147.8706
Zero-point vibrational energy (Hartree): 0.161936
Internal energy at 0 K (Hartree): -382.084451
Internal energy at 298.15 K (Hartree): -382.076149
Enthalpy at 298.15 K (Hartree): -382.075205
Free energy at 298.15 K (Hartree): -382.117052
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1874.115241855
Atomization energy at 298.15 K (kcal/mol): -1885.792556836
Atomization enthalpy at 298.15 K (kcal/mol): -1896.461464854
Atomization free energy at 298.15 K (kcal/mol): -1744.957574421