Molecule SMILES: c1cncc2c1occ2
Rotational constants A, B, C (GHz): 4.076, 1.66972, 1.1845
Dipole moment mu (Debye): 2.3684
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 951.7044
Zero-point vibrational energy (Hartree): 0.105547
Internal energy at 0 K (Hartree): -399.630034
Internal energy at 298.15 K (Hartree): -399.624223
Enthalpy at 298.15 K (Hartree): -399.623279
Free energy at 298.15 K (Hartree): -399.660099
Heat capacity at 298.15 K (cal/mol K): 23.658
Atomization energy at 0 K (kcal/mol): -1601.9206629251
Atomization energy at 298.15 K (kcal/mol): -1610.7183391051
Atomization enthalpy at 298.15 K (kcal/mol): -1618.422267098
Atomization free energy at 298.15 K (kcal/mol): -1504.651120344