Molecule SMILES: COCc1ncncn1
Rotational constants A, B, C (GHz): 5.35642, 0.94543, 0.81178
Dipole moment mu (Debye): 1.5977
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1371.8232
Zero-point vibrational energy (Hartree): 0.125397
Internal energy at 0 K (Hartree): -434.098074
Internal energy at 298.15 K (Hartree): -434.089885
Enthalpy at 298.15 K (Hartree): -434.088941
Free energy at 298.15 K (Hartree): -434.132151
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1597.726392769
Atomization energy at 298.15 K (kcal/mol): -1606.807703017
Atomization enthalpy at 298.15 K (kcal/mol): -1615.69762302
Atomization free energy at 298.15 K (kcal/mol): -1488.9872406861