Molecule SMILES: c1coc2c1nc(o2)N
Rotational constants A, B, C (GHz): 5.40269, 1.3518, 1.08249
Dipole moment mu (Debye): 1.573
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1018.6421
Zero-point vibrational energy (Hartree): 0.091896
Internal energy at 0 K (Hartree): -452.766531
Internal energy at 298.15 K (Hartree): -452.759874
Enthalpy at 298.15 K (Hartree): -452.758929
Free energy at 298.15 K (Hartree): -452.797458
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1402.293734791
Atomization energy at 298.15 K (kcal/mol): -1409.670730595
Atomization enthalpy at 298.15 K (kcal/mol): -1416.781035074
Atomization free energy at 298.15 K (kcal/mol): -1311.686455263