Molecule SMILES: c1nc([nH]n1)COC=O
Rotational constants A, B, C (GHz): 4.97545, 0.88173, 0.79441
Dipole moment mu (Debye): 1.7844
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1352.6463
Zero-point vibrational energy (Hartree): 0.102507
Internal energy at 0 K (Hartree): -470.043713
Internal energy at 298.15 K (Hartree): -470.035875
Enthalpy at 298.15 K (Hartree): -470.034931
Free energy at 298.15 K (Hartree): -470.07825
Heat capacity at 298.15 K (cal/mol K): 26.659
Atomization energy at 0 K (kcal/mol): -1427.2811431711
Atomization energy at 298.15 K (kcal/mol): -1434.8049760811
Atomization enthalpy at 298.15 K (kcal/mol): -1442.508904074
Atomization free energy at 298.15 K (kcal/mol): -1331.9455833281