Molecule SMILES: CC(O)CC1CCCC1
Rotational constants A, B, C (GHz): 3.67325, 0.82163, 0.70688
Dipole moment mu (Debye): 1.3224
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1692.1753
Zero-point vibrational energy (Hartree): 0.229449
Internal energy at 0 K (Hartree): -389.514893
Internal energy at 298.15 K (Hartree): -389.504611
Enthalpy at 298.15 K (Hartree): -389.503666
Free energy at 298.15 K (Hartree): -389.551104
Heat capacity at 298.15 K (cal/mol K): 38.314
Atomization energy at 0 K (kcal/mol): -2304.06872093
Atomization energy at 298.15 K (kcal/mol): -2319.835512064
Atomization enthalpy at 298.15 K (kcal/mol): -2334.061768603
Atomization free energy at 298.15 K (kcal/mol): -2137.423665836