Molecule SMILES: CC(O)C1CC2OC12C
Rotational constants A, B, C (GHz): 2.51857, 1.3608, 1.04026
Dipole moment mu (Debye): 2.9371
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1232.2606
Zero-point vibrational energy (Hartree): 0.180212
Internal energy at 0 K (Hartree): -424.197063
Internal energy at 298.15 K (Hartree): -424.187466
Enthalpy at 298.15 K (Hartree): -424.186521
Free energy at 298.15 K (Hartree): -424.231135
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -1968.6369225251
Atomization energy at 298.15 K (kcal/mol): -1981.278718839
Atomization enthalpy at 298.15 K (kcal/mol): -1993.1329913581
Atomization free energy at 298.15 K (kcal/mol): -1827.1355255521