Molecule SMILES: c1c[nH]c2c1COC2=O
Rotational constants A, B, C (GHz): 3.36975, 1.66154, 1.12067
Dipole moment mu (Debye): 4.7146
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 993.454
Zero-point vibrational energy (Hartree): 0.10471
Internal energy at 0 K (Hartree): -436.760324
Internal energy at 298.15 K (Hartree): -436.753837
Enthalpy at 298.15 K (Hartree): -436.752893
Free energy at 298.15 K (Hartree): -436.791236
Heat capacity at 298.15 K (cal/mol K): 25.28
Atomization energy at 0 K (kcal/mol): -1547.0029577721
Atomization energy at 298.15 K (kcal/mol): -1555.375810359
Atomization enthalpy at 298.15 K (kcal/mol): -1563.079738352
Atomization free energy at 298.15 K (kcal/mol): -1450.0088916421