Molecule SMILES: CCOC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.15586, 1.28322, 0.89113
Dipole moment mu (Debye): 1.4326
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1338.6941
Zero-point vibrational energy (Hartree): 0.156299
Internal energy at 0 K (Hartree): -460.154806
Internal energy at 298.15 K (Hartree): -460.145025
Enthalpy at 298.15 K (Hartree): -460.144081
Free energy at 298.15 K (Hartree): -460.190577
Heat capacity at 298.15 K (cal/mol K): 34.862
Atomization energy at 0 K (kcal/mol): -1805.7870418631
Atomization energy at 298.15 K (kcal/mol): -1816.535643524
Atomization enthalpy at 298.15 K (kcal/mol): -1827.204551542
Atomization free energy at 298.15 K (kcal/mol): -1678.466720781