Molecule SMILES: CC1C2C=CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.70968, 1.57542, 1.34913
Dipole moment mu (Debye): 1.277
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1053.0484
Zero-point vibrational energy (Hartree): 0.172483
Internal energy at 0 K (Hartree): -365.982648
Internal energy at 298.15 K (Hartree): -365.974745
Enthalpy at 298.15 K (Hartree): -365.973801
Free energy at 298.15 K (Hartree): -366.014716
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1958.837114472
Atomization energy at 298.15 K (kcal/mol): -1971.6539857971
Atomization enthalpy at 298.15 K (kcal/mol): -1982.91588982
Atomization free energy at 298.15 K (kcal/mol): -1822.9676107741