Molecule SMILES: CC1(CC1)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.11515, 1.398, 1.28048
Dipole moment mu (Debye): 3.891
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1178.5236
Zero-point vibrational energy (Hartree): 0.192362
Internal energy at 0 K (Hartree): -367.224536
Internal energy at 298.15 K (Hartree): -367.214348
Enthalpy at 298.15 K (Hartree): -367.213404
Free energy at 298.15 K (Hartree): -367.259371
Heat capacity at 298.15 K (cal/mol K): 38.755
Atomization energy at 0 K (kcal/mol): -2110.28139155
Atomization energy at 298.15 K (kcal/mol): -2123.441510298
Atomization enthalpy at 298.15 K (kcal/mol): -2135.889406331
Atomization free energy at 298.15 K (kcal/mol): -1962.777243483