Molecule SMILES: CC(O)CC(C)C1CC1
Rotational constants A, B, C (GHz): 2.2897, 1.03103, 0.82836
Dipole moment mu (Debye): 1.3591
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1545.6621
Zero-point vibrational energy (Hartree): 0.227104
Internal energy at 0 K (Hartree): -389.486596
Internal energy at 298.15 K (Hartree): -389.475714
Enthalpy at 298.15 K (Hartree): -389.47477
Free energy at 298.15 K (Hartree): -389.522416
Heat capacity at 298.15 K (cal/mol K): 40.897
Atomization energy at 0 K (kcal/mol): -2286.3120987571
Atomization energy at 298.15 K (kcal/mol): -2301.702384491
Atomization enthalpy at 298.15 K (kcal/mol): -2315.929268539
Atomization free energy at 298.15 K (kcal/mol): -2119.421687644