Molecule SMILES: CC(O)C(C)C1CCO1
Rotational constants A, B, C (GHz): 2.47225, 1.20256, 1.09463
Dipole moment mu (Debye): 3.1303
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1280.5933
Zero-point vibrational energy (Hartree): 0.205004
Internal energy at 0 K (Hartree): -425.412645
Internal energy at 298.15 K (Hartree): -425.402597
Enthalpy at 298.15 K (Hartree): -425.401652
Free energy at 298.15 K (Hartree): -425.447886
Heat capacity at 298.15 K (cal/mol K): 37.459
Atomization energy at 0 K (kcal/mol): -2103.5739478491
Atomization energy at 298.15 K (kcal/mol): -2117.7098430921
Atomization enthalpy at 298.15 K (kcal/mol): -2130.750107621
Atomization free energy at 298.15 K (kcal/mol): -1949.435147125