Molecule SMILES: CC(O)C1CCC(O)C1
Rotational constants A, B, C (GHz): 2.65104, 1.11795, 0.97827
Dipole moment mu (Debye): 2.505
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1340.5346
Zero-point vibrational energy (Hartree): 0.205845
Internal energy at 0 K (Hartree): -425.442163
Internal energy at 298.15 K (Hartree): -425.432386
Enthalpy at 298.15 K (Hartree): -425.431442
Free energy at 298.15 K (Hartree): -425.476883
Heat capacity at 298.15 K (cal/mol K): 37.555
Atomization energy at 0 K (kcal/mol): -2122.0967585111
Atomization energy at 298.15 K (kcal/mol): -2136.4027086931
Atomization enthalpy at 298.15 K (kcal/mol): -2149.443600731
Atomization free energy at 298.15 K (kcal/mol): -1967.631025598