Molecule SMILES: c1c(con1)OCC=O
Rotational constants A, B, C (GHz): 7.3246, 0.72135, 0.65941
Dipole moment mu (Debye): 1.0311
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1551.4109
Zero-point vibrational energy (Hartree): 0.09924
Internal energy at 0 K (Hartree): -473.796718
Internal energy at 298.15 K (Hartree): -473.788635
Enthalpy at 298.15 K (Hartree): -473.787691
Free energy at 298.15 K (Hartree): -473.830986
Heat capacity at 298.15 K (cal/mol K): 27.729
Atomization energy at 0 K (kcal/mol): -1433.1646675551
Atomization energy at 298.15 K (kcal/mol): -1440.535388269
Atomization enthalpy at 298.15 K (kcal/mol): -1448.239316262
Atomization free energy at 298.15 K (kcal/mol): -1338.020497957