Molecule SMILES: CC1=CC2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.16953, 1.82966, 1.45686
Dipole moment mu (Debye): 1.8451
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 941.8542
Zero-point vibrational energy (Hartree): 0.149916
Internal energy at 0 K (Hartree): -364.800952
Internal energy at 298.15 K (Hartree): -364.794064
Enthalpy at 298.15 K (Hartree): -364.79312
Free energy at 298.15 K (Hartree): -364.831883
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1845.1638591221
Atomization energy at 298.15 K (kcal/mol): -1856.8405465941
Atomization enthalpy at 298.15 K (kcal/mol): -1866.916458607
Atomization free energy at 298.15 K (kcal/mol): -1721.9518394631