Molecule SMILES: c1ccn2c(c1)ccn2
Rotational constants A, B, C (GHz): 4.01625, 1.7254, 1.20691
Dipole moment mu (Debye): 2.0841
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 956.0113
Zero-point vibrational energy (Hartree): 0.117843
Internal energy at 0 K (Hartree): -379.740998
Internal energy at 298.15 K (Hartree): -379.73509
Enthalpy at 298.15 K (Hartree): -379.734146
Free energy at 298.15 K (Hartree): -379.771078
Heat capacity at 298.15 K (cal/mol K): 24.448
Atomization energy at 0 K (kcal/mol): -1659.280633106
Atomization energy at 298.15 K (kcal/mol): -1668.905993657
Atomization enthalpy at 298.15 K (kcal/mol): -1677.202917655
Atomization free energy at 298.15 K (kcal/mol): -1555.282939027