Molecule SMILES: CC(C)(C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.04812, 1.54374, 1.19679
Dipole moment mu (Debye): 4.0731
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1180.7289
Zero-point vibrational energy (Hartree): 0.192314
Internal energy at 0 K (Hartree): -367.228173
Internal energy at 298.15 K (Hartree): -367.218082
Enthalpy at 298.15 K (Hartree): -367.217138
Free energy at 298.15 K (Hartree): -367.262626
Heat capacity at 298.15 K (cal/mol K): 38.673
Atomization energy at 0 K (kcal/mol): -2112.5636417831
Atomization energy at 298.15 K (kcal/mol): -2125.7846289041
Atomization enthalpy at 298.15 K (kcal/mol): -2138.232524937
Atomization free energy at 298.15 K (kcal/mol): -1964.8197852781