Molecule SMILES: c1cc-2ncnc2oc1
Rotational constants A, B, C (GHz): 3.97556, 1.79533, 1.2368
Dipole moment mu (Debye): 4.2927
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 907.8688
Zero-point vibrational energy (Hartree): 0.09379
Internal energy at 0 K (Hartree): -415.663051
Internal energy at 298.15 K (Hartree): -415.657366
Enthalpy at 298.15 K (Hartree): -415.656422
Free energy at 298.15 K (Hartree): -415.693031
Heat capacity at 298.15 K (cal/mol K): 22.708
Atomization energy at 0 K (kcal/mol): -1474.034956234
Atomization energy at 298.15 K (kcal/mol): -1482.022518295
Atomization enthalpy at 298.15 K (kcal/mol): -1489.133450283
Atomization free energy at 298.15 K (kcal/mol): -1383.0894493551