Molecule SMILES: C1C2CC3=CNN=C3C12
Rotational constants A, B, C (GHz): 3.89053, 1.56937, 1.22506
Dipole moment mu (Debye): 1.9753
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 997.6624
Zero-point vibrational energy (Hartree): 0.14067
Internal energy at 0 K (Hartree): -380.884793
Internal energy at 298.15 K (Hartree): -380.878322
Enthalpy at 298.15 K (Hartree): -380.877378
Free energy at 298.15 K (Hartree): -380.915385
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1749.170669847
Atomization energy at 298.15 K (kcal/mol): -1760.2198483191
Atomization enthalpy at 298.15 K (kcal/mol): -1769.702764327
Atomization free energy at 298.15 K (kcal/mol): -1632.1232986041