Molecule SMILES: CC12CN3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.57708, 2.4967, 1.96113
Dipole moment mu (Debye): 1.6296
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 750.067
Zero-point vibrational energy (Hartree): 0.143624
Internal energy at 0 K (Hartree): -326.682105
Internal energy at 298.15 K (Hartree): -326.675774
Enthalpy at 298.15 K (Hartree): -326.67483
Free energy at 298.15 K (Hartree): -326.711966
Heat capacity at 298.15 K (cal/mol K): 26.27
Atomization energy at 0 K (kcal/mol): -1674.434347947
Atomization energy at 298.15 K (kcal/mol): -1685.571377679
Atomization enthalpy at 298.15 K (kcal/mol): -1695.054921196
Atomization free energy at 298.15 K (kcal/mol): -1559.6780120631