Molecule SMILES: Cc1cc2c([nH]1)cn[nH]2
Rotational constants A, B, C (GHz): 5.29796, 1.23692, 1.0091
Dipole moment mu (Debye): 3.1142
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1133.8169
Zero-point vibrational energy (Hartree): 0.127734
Internal energy at 0 K (Hartree): -396.966698
Internal energy at 298.15 K (Hartree): -396.959147
Enthalpy at 298.15 K (Hartree): -396.958203
Free energy at 298.15 K (Hartree): -396.99853
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1651.962623148
Atomization energy at 298.15 K (kcal/mol): -1661.444911647
Atomization enthalpy at 298.15 K (kcal/mol): -1670.33483165
Atomization free energy at 298.15 K (kcal/mol): -1542.0707370321