Molecule SMILES: CC12CC(C1)C2(C)C#N
Rotational constants A, B, C (GHz): 2.29049, 1.50553, 1.4363
Dipole moment mu (Debye): 4.0504
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1074.3457
Zero-point vibrational energy (Hartree): 0.170673
Internal energy at 0 K (Hartree): -365.989298
Internal energy at 298.15 K (Hartree): -365.980509
Enthalpy at 298.15 K (Hartree): -365.979565
Free energy at 298.15 K (Hartree): -366.022197
Heat capacity at 298.15 K (cal/mol K): 34.059
Atomization energy at 0 K (kcal/mol): -1963.0100493221
Atomization energy at 298.15 K (kcal/mol): -1975.2709476731
Atomization enthalpy at 298.15 K (kcal/mol): -1986.532851696
Atomization free energy at 298.15 K (kcal/mol): -1827.6620056031