Molecule SMILES: c1cncc2c1coc2
Rotational constants A, B, C (GHz): 4.10134, 1.61374, 1.15808
Dipole moment mu (Debye): 1.974
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 965.3475
Zero-point vibrational energy (Hartree): 0.105072
Internal energy at 0 K (Hartree): -399.606524
Internal energy at 298.15 K (Hartree): -399.600587
Enthalpy at 298.15 K (Hartree): -399.599643
Free energy at 298.15 K (Hartree): -399.636706
Heat capacity at 298.15 K (cal/mol K): 24.111
Atomization energy at 0 K (kcal/mol): -1587.167926335
Atomization energy at 298.15 K (kcal/mol): -1595.886536381
Atomization enthalpy at 298.15 K (kcal/mol): -1603.590464374
Atomization free energy at 298.15 K (kcal/mol): -1489.9718023071