Molecule SMILES: CC(C)C1(CC1)CC#N
Rotational constants A, B, C (GHz): 2.07665, 1.23631, 1.04462
Dipole moment mu (Debye): 3.8433
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1307.7633
Zero-point vibrational energy (Hartree): 0.193018
Internal energy at 0 K (Hartree): -367.224589
Internal energy at 298.15 K (Hartree): -367.214545
Enthalpy at 298.15 K (Hartree): -367.213601
Free energy at 298.15 K (Hartree): -367.259743
Heat capacity at 298.15 K (cal/mol K): 37.626
Atomization energy at 0 K (kcal/mol): -2110.314649527
Atomization energy at 298.15 K (kcal/mol): -2123.5651295711
Atomization enthalpy at 298.15 K (kcal/mol): -2136.013025604
Atomization free energy at 298.15 K (kcal/mol): -1963.0106768311