Molecule SMILES: CN1CC1C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.17924, 1.44097, 1.13865
Dipole moment mu (Debye): 4.3661
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1180.039
Zero-point vibrational energy (Hartree): 0.169441
Internal energy at 0 K (Hartree): -399.294714
Internal energy at 298.15 K (Hartree): -399.28463
Enthalpy at 298.15 K (Hartree): -399.283686
Free energy at 298.15 K (Hartree): -399.329398
Heat capacity at 298.15 K (cal/mol K): 37.292
Atomization energy at 0 K (kcal/mol): -1857.110375464
Atomization energy at 298.15 K (kcal/mol): -1868.557394642
Atomization enthalpy at 298.15 K (kcal/mol): -1879.819298665
Atomization free energy at 298.15 K (kcal/mol): -1722.2662214721