Molecule SMILES: c1c2c(c[nH]1)nc[nH]2
Rotational constants A, B, C (GHz): 5.42, 2.20936, 1.56956
Dipole moment mu (Debye): 3.5581
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 739.6805
Zero-point vibrational energy (Hartree): 0.100057
Internal energy at 0 K (Hartree): -357.683451
Internal energy at 298.15 K (Hartree): -357.677689
Enthalpy at 298.15 K (Hartree): -357.676745
Free energy at 298.15 K (Hartree): -357.712892
Heat capacity at 298.15 K (cal/mol K): 23.123
Atomization energy at 0 K (kcal/mol): -1378.413252287
Atomization energy at 298.15 K (kcal/mol): -1386.351868646
Atomization enthalpy at 298.15 K (kcal/mol): -1393.463428143
Atomization free energy at 298.15 K (kcal/mol): -1289.519072329