Molecule SMILES: N#CC12CC1CC1CN21
Rotational constants A, B, C (GHz): 3.1504, 1.47238, 1.27374
Dipole moment mu (Debye): 5.4577
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1022.0747
Zero-point vibrational energy (Hartree): 0.13808
Internal energy at 0 K (Hartree): -380.843949
Internal energy at 298.15 K (Hartree): -380.836815
Enthalpy at 298.15 K (Hartree): -380.835871
Free energy at 298.15 K (Hartree): -380.875345
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1723.540692251
Atomization energy at 298.15 K (kcal/mol): -1734.1738322561
Atomization enthalpy at 298.15 K (kcal/mol): -1743.656748264
Atomization free energy at 298.15 K (kcal/mol): -1606.997838244