Molecule SMILES: Cn1c2c(cn1)nc[nH]2
Rotational constants A, B, C (GHz): 3.53475, 1.68498, 1.14938
Dipole moment mu (Debye): 5.1205
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 998.3932
Zero-point vibrational energy (Hartree): 0.11619
Internal energy at 0 K (Hartree): -413.00892
Internal energy at 298.15 K (Hartree): -413.001608
Enthalpy at 298.15 K (Hartree): -413.000664
Free energy at 298.15 K (Hartree): -413.04133
Heat capacity at 298.15 K (cal/mol K): 26.919
Atomization energy at 0 K (kcal/mol): -1529.853136802
Atomization energy at 298.15 K (kcal/mol): -1538.596219699
Atomization enthalpy at 298.15 K (kcal/mol): -1546.893143697
Atomization free energy at 298.15 K (kcal/mol): -1426.701324855