Molecule SMILES: COc1nnn(n1)C=O
Rotational constants A, B, C (GHz): 7.21251, 0.93247, 0.83006
Dipole moment mu (Debye): 3.0524
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1290.4759
Zero-point vibrational energy (Hartree): 0.088957
Internal energy at 0 K (Hartree): -486.046627
Internal energy at 298.15 K (Hartree): -486.038754
Enthalpy at 298.15 K (Hartree): -486.03781
Free energy at 298.15 K (Hartree): -486.079704
Heat capacity at 298.15 K (cal/mol K): 26.78
Atomization energy at 0 K (kcal/mol): -1280.505533053
Atomization energy at 298.15 K (kcal/mol): -1287.118222895
Atomization enthalpy at 298.15 K (kcal/mol): -1294.229154883
Atomization free energy at 298.15 K (kcal/mol): -1190.631184037