Molecule SMILES: CCCC(=O)CCOC
Rotational constants A, B, C (GHz): 6.63414, 0.50068, 0.4737
Dipole moment mu (Debye): 1.3926
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 2384.851
Zero-point vibrational energy (Hartree): 0.202016
Internal energy at 0 K (Hartree): -425.444655
Internal energy at 298.15 K (Hartree): -425.433014
Enthalpy at 298.15 K (Hartree): -425.43207
Free energy at 298.15 K (Hartree): -425.483609
Heat capacity at 298.15 K (cal/mol K): 39.347
Atomization energy at 0 K (kcal/mol): -2123.6605109391
Atomization energy at 298.15 K (kcal/mol): -2136.7967843451
Atomization enthalpy at 298.15 K (kcal/mol): -2149.8376763831
Atomization free energy at 298.15 K (kcal/mol): -1971.851651132