Molecule SMILES: NC(CCC1CC1)C#N
Rotational constants A, B, C (GHz): 3.908, 0.6611, 0.59026
Dipole moment mu (Debye): 4.8388
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1870.5629
Zero-point vibrational energy (Hartree): 0.182696
Internal energy at 0 K (Hartree): -383.264563
Internal energy at 298.15 K (Hartree): -383.254569
Enthalpy at 298.15 K (Hartree): -383.253625
Free energy at 298.15 K (Hartree): -383.300393
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -1986.794522949
Atomization energy at 298.15 K (kcal/mol): -1999.1871981901
Atomization enthalpy at 298.15 K (kcal/mol): -2011.042098218
Atomization free energy at 298.15 K (kcal/mol): -1846.292120304