Molecule SMILES: CC(O)C1OCC2CC12
Rotational constants A, B, C (GHz): 3.03169, 1.26057, 1.00822
Dipole moment mu (Debye): 1.4536
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1238.2574
Zero-point vibrational energy (Hartree): 0.182619
Internal energy at 0 K (Hartree): -424.220266
Internal energy at 298.15 K (Hartree): -424.211395
Enthalpy at 298.15 K (Hartree): -424.210451
Free energy at 298.15 K (Hartree): -424.253737
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1983.197013852
Atomization energy at 298.15 K (kcal/mol): -1996.2943817
Atomization enthalpy at 298.15 K (kcal/mol): -2008.149281728
Atomization free energy at 298.15 K (kcal/mol): -1841.3184839701