Molecule SMILES: CC1CC(C)(C)C1C#N
Rotational constants A, B, C (GHz): 2.0417, 1.52482, 1.0846
Dipole moment mu (Debye): 4.0403
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1235.5961
Zero-point vibrational energy (Hartree): 0.19286
Internal energy at 0 K (Hartree): -367.236871
Internal energy at 298.15 K (Hartree): -367.226936
Enthalpy at 298.15 K (Hartree): -367.225992
Free energy at 298.15 K (Hartree): -367.271196
Heat capacity at 298.15 K (cal/mol K): 37.594
Atomization energy at 0 K (kcal/mol): -2118.0217150651
Atomization energy at 298.15 K (kcal/mol): -2131.3405935901
Atomization enthalpy at 298.15 K (kcal/mol): -2143.788489623
Atomization free energy at 298.15 K (kcal/mol): -1970.197537408