Molecule SMILES: CC12C3C=CC11CN2C31
Rotational constants A, B, C (GHz): 2.73564, 2.10782, 1.77093
Dipole moment mu (Debye): 1.6795
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 868.5746
Zero-point vibrational energy (Hartree): 0.148324
Internal energy at 0 K (Hartree): -364.683569
Internal energy at 298.15 K (Hartree): -364.676806
Enthalpy at 298.15 K (Hartree): -364.675862
Free energy at 298.15 K (Hartree): -364.714102
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1771.504970175
Atomization energy at 298.15 K (kcal/mol): -1783.2600962721
Atomization enthalpy at 298.15 K (kcal/mol): -1793.336008285
Atomization free energy at 298.15 K (kcal/mol): -1648.0432019341