Molecule SMILES: COCc1cnncn1
Rotational constants A, B, C (GHz): 5.17642, 0.93811, 0.80219
Dipole moment mu (Debye): 4.2013
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1379.6971
Zero-point vibrational energy (Hartree): 0.124729
Internal energy at 0 K (Hartree): -434.060338
Internal energy at 298.15 K (Hartree): -434.052108
Enthalpy at 298.15 K (Hartree): -434.051163
Free energy at 298.15 K (Hartree): -434.094359
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1574.046713145
Atomization energy at 298.15 K (kcal/mol): -1583.102295524
Atomization enthalpy at 298.15 K (kcal/mol): -1591.991588018
Atomization free energy at 298.15 K (kcal/mol): -1465.272420558