Molecule SMILES: CC1CC(C)C(N1)C#N
Rotational constants A, B, C (GHz): 2.49732, 1.22297, 0.88002
Dipole moment mu (Debye): 4.8835
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1357.9643
Zero-point vibrational energy (Hartree): 0.183364
Internal energy at 0 K (Hartree): -383.298544
Internal energy at 298.15 K (Hartree): -383.289058
Enthalpy at 298.15 K (Hartree): -383.288113
Free energy at 298.15 K (Hartree): -383.33324
Heat capacity at 298.15 K (cal/mol K): 35.334
Atomization energy at 0 K (kcal/mol): -2008.1179062781
Atomization energy at 298.15 K (kcal/mol): -2020.8293560911
Atomization enthalpy at 298.15 K (kcal/mol): -2032.68362861
Atomization free energy at 298.15 K (kcal/mol): -1866.9039084271