Molecule SMILES: CC(O)C1OC11CCC1
Rotational constants A, B, C (GHz): 3.19032, 1.03398, 0.90981
Dipole moment mu (Debye): 1.2396
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1380.5367
Zero-point vibrational energy (Hartree): 0.180488
Internal energy at 0 K (Hartree): -424.198476
Internal energy at 298.15 K (Hartree): -424.188816
Enthalpy at 298.15 K (Hartree): -424.187872
Free energy at 298.15 K (Hartree): -424.233553
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1969.5235927421
Atomization energy at 298.15 K (kcal/mol): -1982.125855989
Atomization enthalpy at 298.15 K (kcal/mol): -1993.9807560171
Atomization free energy at 298.15 K (kcal/mol): -1828.652842314