Molecule SMILES: CCC(O)CC(C)OC
Rotational constants A, B, C (GHz): 2.82399, 0.76076, 0.69841
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1808.2251
Zero-point vibrational energy (Hartree): 0.225442
Internal energy at 0 K (Hartree): -426.627498
Internal energy at 298.15 K (Hartree): -426.615577
Enthalpy at 298.15 K (Hartree): -426.614633
Free energy at 298.15 K (Hartree): -426.665283
Heat capacity at 298.15 K (cal/mol K): 42.487
Atomization energy at 0 K (kcal/mol): -2238.0535191121
Atomization energy at 298.15 K (kcal/mol): -2252.791195486
Atomization enthalpy at 298.15 K (kcal/mol): -2267.0180795341
Atomization free energy at 298.15 K (kcal/mol): -2072.140139512