Molecule SMILES: c1[nH]nc(n1)OCC=O
Rotational constants A, B, C (GHz): 7.43216, 0.766, 0.69745
Dipole moment mu (Debye): 4.6352
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1487.4146
Zero-point vibrational energy (Hartree): 0.101132
Internal energy at 0 K (Hartree): -470.022393
Internal energy at 298.15 K (Hartree): -470.014336
Enthalpy at 298.15 K (Hartree): -470.013392
Free energy at 298.15 K (Hartree): -470.056647
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1413.9026512911
Atomization energy at 298.15 K (kcal/mol): -1421.28905973
Atomization enthalpy at 298.15 K (kcal/mol): -1428.992987723
Atomization free energy at 298.15 K (kcal/mol): -1318.389506401