Molecule SMILES: COc1cccnc1N
Rotational constants A, B, C (GHz): 2.6714, 1.57397, 0.99741
Dipole moment mu (Debye): 2.9245
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1154.1136
Zero-point vibrational energy (Hartree): 0.138201
Internal energy at 0 K (Hartree): -418.065608
Internal energy at 298.15 K (Hartree): -418.057564
Enthalpy at 298.15 K (Hartree): -418.05662
Free energy at 298.15 K (Hartree): -418.098049
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1725.9578569191
Atomization energy at 298.15 K (kcal/mol): -1736.019336225
Atomization enthalpy at 298.15 K (kcal/mol): -1745.502252233
Atomization free energy at 298.15 K (kcal/mol): -1609.814726145