Molecule SMILES: c1c2c(n[nH]1)CC=CC2
Rotational constants A, B, C (GHz): 3.54352, 1.57615, 1.10553
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1052.8708
Zero-point vibrational energy (Hartree): 0.140408
Internal energy at 0 K (Hartree): -380.913819
Internal energy at 298.15 K (Hartree): -380.90696
Enthalpy at 298.15 K (Hartree): -380.906016
Free energy at 298.15 K (Hartree): -380.945162
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1767.384746081
Atomization energy at 298.15 K (kcal/mol): -1778.1904510611
Atomization enthalpy at 298.15 K (kcal/mol): -1787.673367069
Atomization free energy at 298.15 K (kcal/mol): -1650.8086340971