Molecule SMILES: CC1(CC1)CC#N
Rotational constants A, B, C (GHz): 4.97599, 1.77514, 1.61542
Dipole moment mu (Debye): 3.9064
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2908
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 815.681
Zero-point vibrational energy (Hartree): 0.136379
Internal energy at 0 K (Hartree): -288.651313
Internal energy at 298.15 K (Hartree): -288.643868
Enthalpy at 298.15 K (Hartree): -288.642924
Free energy at 298.15 K (Hartree): -288.682772
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1558.9601417671
Atomization energy at 298.15 K (kcal/mol): -1568.50894622
Atomization enthalpy at 298.15 K (kcal/mol): -1577.400121241
Atomization free energy at 298.15 K (kcal/mol): -1454.3336836701