Molecule SMILES: O=C1CC2=CCC3C2N13
Rotational constants A, B, C (GHz): 3.00581, 1.83844, 1.65025
Dipole moment mu (Debye): 3.4428
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 869.235
Zero-point vibrational energy (Hartree): 0.126319
Internal energy at 0 K (Hartree): -400.715092
Internal energy at 298.15 K (Hartree): -400.708707
Enthalpy at 298.15 K (Hartree): -400.707763
Free energy at 298.15 K (Hartree): -400.745713
Heat capacity at 298.15 K (cal/mol K): 26.194
Atomization energy at 0 K (kcal/mol): -1654.9527035331
Atomization energy at 298.15 K (kcal/mol): -1665.167295035
Atomization enthalpy at 298.15 K (kcal/mol): -1674.057215038
Atomization free energy at 298.15 K (kcal/mol): -1544.6610941841