Molecule SMILES: c1coc2c1ncnc2
Rotational constants A, B, C (GHz): 4.11657, 1.73321, 1.21968
Dipole moment mu (Debye): 2.8107
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 915.2698
Zero-point vibrational energy (Hartree): 0.09389
Internal energy at 0 K (Hartree): -415.67856
Internal energy at 298.15 K (Hartree): -415.672899
Enthalpy at 298.15 K (Hartree): -415.671955
Free energy at 298.15 K (Hartree): -415.70855
Heat capacity at 298.15 K (cal/mol K): 22.583
Atomization energy at 0 K (kcal/mol): -1483.7669933151
Atomization energy at 298.15 K (kcal/mol): -1491.7696155921
Atomization enthalpy at 298.15 K (kcal/mol): -1498.88054758
Atomization free energy at 298.15 K (kcal/mol): -1392.827761526