Molecule SMILES: c1c(c2c(o1)CC=C2)N
Rotational constants A, B, C (GHz): 3.24786, 1.59802, 1.07979
Dipole moment mu (Debye): 1.4296
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1065.2829
Zero-point vibrational energy (Hartree): 0.126613
Internal energy at 0 K (Hartree): -400.770384
Internal energy at 298.15 K (Hartree): -400.763131
Enthalpy at 298.15 K (Hartree): -400.762187
Free energy at 298.15 K (Hartree): -400.80176
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1689.648931161
Atomization energy at 298.15 K (kcal/mol): -1699.318844851
Atomization enthalpy at 298.15 K (kcal/mol): -1708.208764854
Atomization free energy at 298.15 K (kcal/mol): -1579.831091107