Molecule SMILES: CC1(CCO)OC1C=O
Rotational constants A, B, C (GHz): 4.6175, 0.77018, 0.72781
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1557.5411
Zero-point vibrational energy (Hartree): 0.155544
Internal energy at 0 K (Hartree): -460.145553
Internal energy at 298.15 K (Hartree): -460.13536
Enthalpy at 298.15 K (Hartree): -460.134416
Free energy at 298.15 K (Hartree): -460.181286
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -1799.9807010861
Atomization energy at 298.15 K (kcal/mol): -1810.470769039
Atomization enthalpy at 298.15 K (kcal/mol): -1821.139677057
Atomization free energy at 298.15 K (kcal/mol): -1672.636534662