Molecule SMILES: CC1OCC1(O)C(C)=O
Rotational constants A, B, C (GHz): 2.42805, 1.34633, 1.16906
Dipole moment mu (Debye): 3.0104
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1162.5823
Zero-point vibrational energy (Hartree): 0.155307
Internal energy at 0 K (Hartree): -460.161554
Internal energy at 298.15 K (Hartree): -460.15144
Enthalpy at 298.15 K (Hartree): -460.150496
Free energy at 298.15 K (Hartree): -460.197327
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -1810.0214725951
Atomization energy at 298.15 K (kcal/mol): -1820.561113759
Atomization enthalpy at 298.15 K (kcal/mol): -1831.230021777
Atomization free energy at 298.15 K (kcal/mol): -1682.702406531