Molecule SMILES: c1coc2c1nc([nH]2)N
Rotational constants A, B, C (GHz): 5.33764, 1.3137, 1.05716
Dipole moment mu (Debye): 2.6757
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1051.4327
Zero-point vibrational energy (Hartree): 0.104287
Internal energy at 0 K (Hartree): -432.896281
Internal energy at 298.15 K (Hartree): -432.889309
Enthalpy at 298.15 K (Hartree): -432.888365
Free energy at 298.15 K (Hartree): -432.927397
Heat capacity at 298.15 K (cal/mol K): 27.212
Atomization energy at 0 K (kcal/mol): -1471.442089046
Atomization energy at 298.15 K (kcal/mol): -1479.509972259
Atomization enthalpy at 298.15 K (kcal/mol): -1487.213900252
Atomization free energy at 298.15 K (kcal/mol): -1374.215844586