Molecule SMILES: CCOC(CC)C=O
Rotational constants A, B, C (GHz): 2.19005, 1.43046, 0.92421
Dipole moment mu (Debye): 2.096
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1299.0858
Zero-point vibrational energy (Hartree): 0.173451
Internal energy at 0 K (Hartree): -386.149684
Internal energy at 298.15 K (Hartree): -386.139588
Enthalpy at 298.15 K (Hartree): -386.138644
Free energy at 298.15 K (Hartree): -386.185578
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1842.754224562
Atomization energy at 298.15 K (kcal/mol): -1854.193713632
Atomization enthalpy at 298.15 K (kcal/mol): -1865.456245164
Atomization free energy at 298.15 K (kcal/mol): -1711.523267392