Molecule SMILES: CN1CC1C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.13045, 1.44862, 1.13039
Dipole moment mu (Debye): 4.0826
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1203.2606
Zero-point vibrational energy (Hartree): 0.180682
Internal energy at 0 K (Hartree): -383.251124
Internal energy at 298.15 K (Hartree): -383.240978
Enthalpy at 298.15 K (Hartree): -383.240033
Free energy at 298.15 K (Hartree): -383.285845
Heat capacity at 298.15 K (cal/mol K): 37.566
Atomization energy at 0 K (kcal/mol): -1978.361429498
Atomization energy at 298.15 K (kcal/mol): -1990.658723371
Atomization enthalpy at 298.15 K (kcal/mol): -2002.51299589
Atomization free energy at 298.15 K (kcal/mol): -1837.163119372