Molecule SMILES: COc1c(=O)oncn1
Rotational constants A, B, C (GHz): 2.84376, 1.60786, 1.03383
Dipole moment mu (Debye): 4.661
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1062.6143
Zero-point vibrational energy (Hartree): 0.08895
Internal energy at 0 K (Hartree): -489.877869
Internal energy at 298.15 K (Hartree): -489.870239
Enthalpy at 298.15 K (Hartree): -489.869295
Free energy at 298.15 K (Hartree): -489.910468
Heat capacity at 298.15 K (cal/mol K): 27.014
Atomization energy at 0 K (kcal/mol): -1335.48347907
Atomization energy at 298.15 K (kcal/mol): -1342.249281108
Atomization enthalpy at 298.15 K (kcal/mol): -1349.360213096
Atomization free energy at 298.15 K (kcal/mol): -1245.669370918