Molecule SMILES: CC1=CC2C3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.53552, 1.71599, 1.37991
Dipole moment mu (Debye): 1.7392
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 964.1171
Zero-point vibrational energy (Hartree): 0.149526
Internal energy at 0 K (Hartree): -364.756633
Internal energy at 298.15 K (Hartree): -364.749871
Enthalpy at 298.15 K (Hartree): -364.748927
Free energy at 298.15 K (Hartree): -364.787412
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1817.3532877511
Atomization energy at 298.15 K (kcal/mol): -1829.1090413571
Atomization enthalpy at 298.15 K (kcal/mol): -1839.18495337
Atomization free energy at 298.15 K (kcal/mol): -1694.0458867241