Molecule SMILES: C1CC1C(C#N)C2CC2
Rotational constants A, B, C (GHz): 1.97091, 1.41565, 0.88123
Dipole moment mu (Debye): 4.0736
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1339.7071
Zero-point vibrational energy (Hartree): 0.170954
Internal energy at 0 K (Hartree): -366.000321
Internal energy at 298.15 K (Hartree): -365.991196
Enthalpy at 298.15 K (Hartree): -365.990252
Free energy at 298.15 K (Hartree): -366.034954
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1969.927081029
Atomization energy at 298.15 K (kcal/mol): -1981.9771363561
Atomization enthalpy at 298.15 K (kcal/mol): -1993.239040379
Atomization free energy at 298.15 K (kcal/mol): -1835.6671379161