Molecule SMILES: NC12CC1(C#N)N1CC21
Rotational constants A, B, C (GHz): 3.14878, 1.18577, 0.87136
Dipole moment mu (Debye): 5.5446
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1259.9356
Zero-point vibrational energy (Hartree): 0.125661
Internal energy at 0 K (Hartree): -396.955221
Internal energy at 298.15 K (Hartree): -396.947001
Enthalpy at 298.15 K (Hartree): -396.946057
Free energy at 298.15 K (Hartree): -396.988332
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1644.760702355
Atomization energy at 298.15 K (kcal/mol): -1653.823187333
Atomization enthalpy at 298.15 K (kcal/mol): -1662.713107336
Atomization free energy at 298.15 K (kcal/mol): -1535.67140025