Molecule SMILES: c1nc2c(o1)nc(o2)N
Rotational constants A, B, C (GHz): 5.54146, 1.3801, 1.10587
Dipole moment mu (Debye): 2.4125
Isotropic polarizability alpha (Bohr^3): 63.3
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 983.1775
Zero-point vibrational energy (Hartree): 0.080577
Internal energy at 0 K (Hartree): -468.82822
Internal energy at 298.15 K (Hartree): -468.82182
Enthalpy at 298.15 K (Hartree): -468.820875
Free energy at 298.15 K (Hartree): -468.858925
Heat capacity at 298.15 K (cal/mol K): 24.538
Atomization energy at 0 K (kcal/mol): -1292.399966148
Atomization energy at 298.15 K (kcal/mol): -1299.049051512
Atomization enthalpy at 298.15 K (kcal/mol): -1305.566359986
Atomization free energy at 298.15 K (kcal/mol): -1208.030753589