Molecule SMILES: c1c[nH]c2c1oc(n2)N
Rotational constants A, B, C (GHz): 5.3418, 1.33557, 1.06952
Dipole moment mu (Debye): 1.1217
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1042.4718
Zero-point vibrational energy (Hartree): 0.104596
Internal energy at 0 K (Hartree): -432.909306
Internal energy at 298.15 K (Hartree): -432.902396
Enthalpy at 298.15 K (Hartree): -432.901452
Free energy at 298.15 K (Hartree): -432.940289
Heat capacity at 298.15 K (cal/mol K): 27.296
Atomization energy at 0 K (kcal/mol): -1479.615393771
Atomization energy at 298.15 K (kcal/mol): -1487.722182542
Atomization enthalpy at 298.15 K (kcal/mol): -1495.426110535
Atomization free energy at 298.15 K (kcal/mol): -1382.305690614