Molecule SMILES: C(CC=O)COCCO
Rotational constants A, B, C (GHz): 6.01917, 0.44206, 0.42582
Dipole moment mu (Debye): 1.9461
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 2482.0264
Zero-point vibrational energy (Hartree): 0.179494
Internal energy at 0 K (Hartree): -461.35786
Internal energy at 298.15 K (Hartree): -461.346917
Enthalpy at 298.15 K (Hartree): -461.345973
Free energy at 298.15 K (Hartree): -461.396202
Heat capacity at 298.15 K (cal/mol K): 36.86
Atomization energy at 0 K (kcal/mol): -1932.8626344351
Atomization energy at 298.15 K (kcal/mol): -1944.6591761261
Atomization enthalpy at 298.15 K (kcal/mol): -1956.514076154
Atomization free energy at 298.15 K (kcal/mol): -1793.7846772201