Molecule SMILES: Cc1[nH]c2c(n1)[nH]cn2
Rotational constants A, B, C (GHz): 5.32282, 1.31185, 1.05942
Dipole moment mu (Debye): 0.5919
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1078.3641
Zero-point vibrational energy (Hartree): 0.116343
Internal energy at 0 K (Hartree): -413.046136
Internal energy at 298.15 K (Hartree): -413.038898
Enthalpy at 298.15 K (Hartree): -413.037954
Free energy at 298.15 K (Hartree): -413.077903
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1553.206511746
Atomization energy at 298.15 K (kcal/mol): -1561.996030309
Atomization enthalpy at 298.15 K (kcal/mol): -1570.292954307
Atomization free energy at 298.15 K (kcal/mol): -1449.651211512