Molecule SMILES: c1ccc2c(c1)[nH]cn2
Rotational constants A, B, C (GHz): 3.94477, 1.68157, 1.17899
Dipole moment mu (Debye): 3.38
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 971.2222
Zero-point vibrational energy (Hartree): 0.118136
Internal energy at 0 K (Hartree): -379.773814
Internal energy at 298.15 K (Hartree): -379.767773
Enthalpy at 298.15 K (Hartree): -379.766829
Free energy at 298.15 K (Hartree): -379.803959
Heat capacity at 298.15 K (cal/mol K): 25.014
Atomization energy at 0 K (kcal/mol): -1679.87296845
Atomization energy at 298.15 K (kcal/mol): -1689.414870304
Atomization enthalpy at 298.15 K (kcal/mol): -1697.711794302
Atomization free energy at 298.15 K (kcal/mol): -1575.916062456