Molecule SMILES: O=C1CC23CC=CC12N3
Rotational constants A, B, C (GHz): 3.14687, 1.65929, 1.42564
Dipole moment mu (Debye): 2.6389
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 936.4532
Zero-point vibrational energy (Hartree): 0.125827
Internal energy at 0 K (Hartree): -400.716788
Internal energy at 298.15 K (Hartree): -400.710012
Enthalpy at 298.15 K (Hartree): -400.709068
Free energy at 298.15 K (Hartree): -400.747843
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1656.0169587971
Atomization energy at 298.15 K (kcal/mol): -1665.98619428
Atomization enthalpy at 298.15 K (kcal/mol): -1674.876114283
Atomization free energy at 298.15 K (kcal/mol): -1545.9976883541