Molecule SMILES: COCC1(CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.20087, 0.9467, 0.84966
Dipole moment mu (Debye): 3.6213
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1409.5788
Zero-point vibrational energy (Hartree): 0.155889
Internal energy at 0 K (Hartree): -460.158176
Internal energy at 298.15 K (Hartree): -460.148572
Enthalpy at 298.15 K (Hartree): -460.147628
Free energy at 298.15 K (Hartree): -460.193264
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1807.9017471931
Atomization energy at 298.15 K (kcal/mol): -1818.761417947
Atomization enthalpy at 298.15 K (kcal/mol): -1829.430325965
Atomization free energy at 298.15 K (kcal/mol): -1680.152837464