Molecule SMILES: c1c([nH]nn1)COC=O
Rotational constants A, B, C (GHz): 4.87068, 0.86399, 0.77693
Dipole moment mu (Debye): 5.2732
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1368.7362
Zero-point vibrational energy (Hartree): 0.101568
Internal energy at 0 K (Hartree): -470.011853
Internal energy at 298.15 K (Hartree): -470.003899
Enthalpy at 298.15 K (Hartree): -470.002955
Free energy at 298.15 K (Hartree): -470.046684
Heat capacity at 298.15 K (cal/mol K): 27.052
Atomization energy at 0 K (kcal/mol): -1407.2887064311
Atomization energy at 298.15 K (kcal/mol): -1414.7397482971
Atomization enthalpy at 298.15 K (kcal/mol): -1422.44367629
Atomization free energy at 298.15 K (kcal/mol): -1312.1376342341