Molecule SMILES: OC1C2CN3C2C=CC13
Rotational constants A, B, C (GHz): 2.98837, 1.94405, 1.56775
Dipole moment mu (Debye): 1.9582
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 889.7196
Zero-point vibrational energy (Hartree): 0.151062
Internal energy at 0 K (Hartree): -401.903497
Internal energy at 298.15 K (Hartree): -401.897046
Enthalpy at 298.15 K (Hartree): -401.896102
Free energy at 298.15 K (Hartree): -401.933818
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1772.835916764
Atomization energy at 298.15 K (kcal/mol): -1784.78619816
Atomization enthalpy at 298.15 K (kcal/mol): -1794.862110173
Atomization free energy at 298.15 K (kcal/mol): -1648.985092943