Molecule SMILES: NCC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.31457, 1.61619, 1.19386
Dipole moment mu (Debye): 4.3133
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1083.1807
Zero-point vibrational energy (Hartree): 0.148658
Internal energy at 0 K (Hartree): -398.082318
Internal energy at 298.15 K (Hartree): -398.073822
Enthalpy at 298.15 K (Hartree): -398.072877
Free energy at 298.15 K (Hartree): -398.115337
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1724.172593814
Atomization energy at 298.15 K (kcal/mol): -1734.8389917961
Atomization enthalpy at 298.15 K (kcal/mol): -1744.9142763
Atomization free energy at 298.15 K (kcal/mol): -1601.6545991091