Molecule SMILES: CC(O)C(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.5584, 1.32745, 0.99601
Dipole moment mu (Debye): 2.7164
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1227.5515
Zero-point vibrational energy (Hartree): 0.155872
Internal energy at 0 K (Hartree): -460.160953
Internal energy at 298.15 K (Hartree): -460.151157
Enthalpy at 298.15 K (Hartree): -460.150213
Free energy at 298.15 K (Hartree): -460.195634
Heat capacity at 298.15 K (cal/mol K): 35.927
Atomization energy at 0 K (kcal/mol): -1809.6443396861
Atomization energy at 298.15 K (kcal/mol): -1820.383528712
Atomization enthalpy at 298.15 K (kcal/mol): -1831.05243673
Atomization free energy at 298.15 K (kcal/mol): -1681.640033794