Molecule SMILES: NC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 3.68151, 2.03131, 1.55838
Dipole moment mu (Debye): 2.9641
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 829.4869
Zero-point vibrational energy (Hartree): 0.132394
Internal energy at 0 K (Hartree): -342.739328
Internal energy at 298.15 K (Hartree): -342.732384
Enthalpy at 298.15 K (Hartree): -342.73144
Free energy at 298.15 K (Hartree): -342.770115
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1561.73812411
Atomization energy at 298.15 K (kcal/mol): -1571.601310572
Atomization enthalpy at 298.15 K (kcal/mol): -1580.491858084
Atomization free energy at 298.15 K (kcal/mol): -1453.940235527