Molecule SMILES: CCC(=O)CCCOC
Rotational constants A, B, C (GHz): 7.10125, 0.47985, 0.45707
Dipole moment mu (Debye): 3.4144
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 2444.5326
Zero-point vibrational energy (Hartree): 0.201941
Internal energy at 0 K (Hartree): -425.444502
Internal energy at 298.15 K (Hartree): -425.432803
Enthalpy at 298.15 K (Hartree): -425.431859
Free energy at 298.15 K (Hartree): -425.483803
Heat capacity at 298.15 K (cal/mol K): 39.359
Atomization energy at 0 K (kcal/mol): -2123.5645020621
Atomization energy at 298.15 K (kcal/mol): -2136.664379946
Atomization enthalpy at 298.15 K (kcal/mol): -2149.705271984
Atomization free energy at 298.15 K (kcal/mol): -1971.9733878781