Molecule SMILES: COc1cncc(n1)N
Rotational constants A, B, C (GHz): 2.86028, 1.43298, 0.96106
Dipole moment mu (Debye): 3.1617
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1176.0068
Zero-point vibrational energy (Hartree): 0.126073
Internal energy at 0 K (Hartree): -434.122446
Internal energy at 298.15 K (Hartree): -434.114396
Enthalpy at 298.15 K (Hartree): -434.113452
Free energy at 298.15 K (Hartree): -434.154994
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1613.0200421171
Atomization energy at 298.15 K (kcal/mol): -1622.188576116
Atomization enthalpy at 298.15 K (kcal/mol): -1631.078496119
Atomization free energy at 298.15 K (kcal/mol): -1503.321428773