Molecule SMILES: CC1OCC(CC=O)O1
Rotational constants A, B, C (GHz): 3.81978, 0.86686, 0.74481
Dipole moment mu (Debye): 1.9984
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1506.1644
Zero-point vibrational energy (Hartree): 0.157324
Internal energy at 0 K (Hartree): -460.17866
Internal energy at 298.15 K (Hartree): -460.169176
Enthalpy at 298.15 K (Hartree): -460.168232
Free energy at 298.15 K (Hartree): -460.214963
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1820.7556415491
Atomization energy at 298.15 K (kcal/mol): -1831.690613383
Atomization enthalpy at 298.15 K (kcal/mol): -1842.359521401
Atomization free energy at 298.15 K (kcal/mol): -1693.7691552551