Molecule SMILES: CCC1(CC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.0828, 1.4335, 1.00731
Dipole moment mu (Debye): 4.1718
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1294.8695
Zero-point vibrational energy (Hartree): 0.192109
Internal energy at 0 K (Hartree): -367.234325
Internal energy at 298.15 K (Hartree): -367.223833
Enthalpy at 298.15 K (Hartree): -367.222889
Free energy at 298.15 K (Hartree): -367.269333
Heat capacity at 298.15 K (cal/mol K): 38.836
Atomization energy at 0 K (kcal/mol): -2116.4240771511
Atomization energy at 298.15 K (kcal/mol): -2129.3934331631
Atomization enthalpy at 298.15 K (kcal/mol): -2141.841329196
Atomization free energy at 298.15 K (kcal/mol): -1969.0284881411