Molecule SMILES: CC12CC3C(C1)C23C#N
Rotational constants A, B, C (GHz): 2.54901, 1.58569, 1.32212
Dipole moment mu (Debye): 4.4268
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1039.4488
Zero-point vibrational energy (Hartree): 0.148651
Internal energy at 0 K (Hartree): -364.792104
Internal energy at 298.15 K (Hartree): -364.784355
Enthalpy at 298.15 K (Hartree): -364.783411
Free energy at 298.15 K (Hartree): -364.824144
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1839.6116594901
Atomization energy at 298.15 K (kcal/mol): -1850.7480617131
Atomization enthalpy at 298.15 K (kcal/mol): -1860.823973726
Atomization free energy at 298.15 K (kcal/mol): -1717.0955473121