Molecule SMILES: CCOc1nccnn1
Rotational constants A, B, C (GHz): 5.18446, 0.99968, 0.84693
Dipole moment mu (Debye): 0.6993
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1334.9069
Zero-point vibrational energy (Hartree): 0.1251
Internal energy at 0 K (Hartree): -434.082248
Internal energy at 298.15 K (Hartree): -434.074305
Enthalpy at 298.15 K (Hartree): -434.073361
Free energy at 298.15 K (Hartree): -434.115414
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1587.795435335
Atomization energy at 298.15 K (kcal/mol): -1597.031112797
Atomization enthalpy at 298.15 K (kcal/mol): -1605.9210328
Atomization free energy at 298.15 K (kcal/mol): -1478.484622553