Molecule SMILES: CC1(CC(C1)(C)C#N)C
Rotational constants A, B, C (GHz): 2.55044, 1.2918, 1.01335
Dipole moment mu (Debye): 4.0336
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1275.9455
Zero-point vibrational energy (Hartree): 0.192526
Internal energy at 0 K (Hartree): -367.236952
Internal energy at 298.15 K (Hartree): -367.227004
Enthalpy at 298.15 K (Hartree): -367.22606
Free energy at 298.15 K (Hartree): -367.271175
Heat capacity at 298.15 K (cal/mol K): 37.943
Atomization energy at 0 K (kcal/mol): -2118.072543294
Atomization energy at 298.15 K (kcal/mol): -2131.3832642021
Atomization enthalpy at 298.15 K (kcal/mol): -2143.831160235
Atomization free energy at 298.15 K (kcal/mol): -1970.1843597191