Molecule SMILES: c1cc2c(nc1)nco2
Rotational constants A, B, C (GHz): 4.03338, 1.77114, 1.23071
Dipole moment mu (Debye): 3.3393
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 910.7487
Zero-point vibrational energy (Hartree): 0.09408
Internal energy at 0 K (Hartree): -415.690475
Internal energy at 298.15 K (Hartree): -415.684897
Enthalpy at 298.15 K (Hartree): -415.683953
Free energy at 298.15 K (Hartree): -415.720375
Heat capacity at 298.15 K (cal/mol K): 22.401
Atomization energy at 0 K (kcal/mol): -1491.24376305
Atomization energy at 298.15 K (kcal/mol): -1499.298468574
Atomization enthalpy at 298.15 K (kcal/mol): -1506.409400562
Atomization free energy at 298.15 K (kcal/mol): -1400.248055451