Molecule SMILES: CC12CC3C1C(C#N)C23
Rotational constants A, B, C (GHz): 3.27494, 1.47444, 1.17251
Dipole moment mu (Debye): 4.0077
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1062.5455
Zero-point vibrational energy (Hartree): 0.148177
Internal energy at 0 K (Hartree): -364.76084
Internal energy at 298.15 K (Hartree): -364.753218
Enthalpy at 298.15 K (Hartree): -364.752274
Free energy at 298.15 K (Hartree): -364.792713
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1819.993218114
Atomization energy at 298.15 K (kcal/mol): -1831.2093139801
Atomization enthalpy at 298.15 K (kcal/mol): -1841.285225993
Atomization free energy at 298.15 K (kcal/mol): -1697.3723119331