Molecule SMILES: C1CC23NC2C=CC3=C1
Rotational constants A, B, C (GHz): 3.23052, 1.78113, 1.29843
Dipole moment mu (Debye): 1.4826
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 981.8967
Zero-point vibrational energy (Hartree): 0.151288
Internal energy at 0 K (Hartree): -364.809374
Internal energy at 298.15 K (Hartree): -364.802685
Enthalpy at 298.15 K (Hartree): -364.801741
Free energy at 298.15 K (Hartree): -364.840178
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1850.44873992
Atomization energy at 298.15 K (kcal/mol): -1862.250301683
Atomization enthalpy at 298.15 K (kcal/mol): -1872.326213696
Atomization free energy at 298.15 K (kcal/mol): -1727.157026618