Molecule SMILES: CC(=O)CCCCOC
Rotational constants A, B, C (GHz): 6.73203, 0.4459, 0.42479
Dipole moment mu (Debye): 1.5527
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 2574.5084
Zero-point vibrational energy (Hartree): 0.201823
Internal energy at 0 K (Hartree): -425.444433
Internal energy at 298.15 K (Hartree): -425.43269
Enthalpy at 298.15 K (Hartree): -425.431746
Free energy at 298.15 K (Hartree): -425.483804
Heat capacity at 298.15 K (cal/mol K): 39.39
Atomization energy at 0 K (kcal/mol): -2123.5212039411
Atomization energy at 298.15 K (kcal/mol): -2136.5934714291
Atomization enthalpy at 298.15 K (kcal/mol): -2149.634363467
Atomization free energy at 298.15 K (kcal/mol): -1971.974015387