Molecule SMILES: Cc1c2cn[nH]c2[nH]n1
Rotational constants A, B, C (GHz): 3.52447, 1.58571, 1.10113
Dipole moment mu (Debye): 2.0277
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1033.6961
Zero-point vibrational energy (Hartree): 0.115913
Internal energy at 0 K (Hartree): -413.00159
Internal energy at 298.15 K (Hartree): -412.994063
Enthalpy at 298.15 K (Hartree): -412.993119
Free energy at 298.15 K (Hartree): -413.033465
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1525.253495832
Atomization energy at 298.15 K (kcal/mol): -1533.861664294
Atomization enthalpy at 298.15 K (kcal/mol): -1542.158588292
Atomization free energy at 298.15 K (kcal/mol): -1421.76596657