Molecule SMILES: c1conc-2cncc12
Rotational constants A, B, C (GHz): 4.05821, 1.67229, 1.18428
Dipole moment mu (Debye): 3.2221
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1244
Electronic spatial extent r2 (Bohr^2): 935.9572
Zero-point vibrational energy (Hartree): 0.091878
Internal energy at 0 K (Hartree): -415.592906
Internal energy at 298.15 K (Hartree): -415.586953
Enthalpy at 298.15 K (Hartree): -415.586008
Free energy at 298.15 K (Hartree): -415.623129
Heat capacity at 298.15 K (cal/mol K): 23.847
Atomization energy at 0 K (kcal/mol): -1430.0183374291
Atomization energy at 298.15 K (kcal/mol): -1437.837727078
Atomization enthalpy at 298.15 K (kcal/mol): -1444.948031557
Atomization free energy at 298.15 K (kcal/mol): -1339.225315237