Molecule SMILES: CC(O)C12OC1CC2C
Rotational constants A, B, C (GHz): 2.55302, 1.42087, 1.07759
Dipole moment mu (Debye): 1.8694
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1199.2284
Zero-point vibrational energy (Hartree): 0.180843
Internal energy at 0 K (Hartree): -424.197799
Internal energy at 298.15 K (Hartree): -424.18844
Enthalpy at 298.15 K (Hartree): -424.187495
Free energy at 298.15 K (Hartree): -424.231579
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1969.098769149
Atomization energy at 298.15 K (kcal/mol): -1981.889912605
Atomization enthalpy at 298.15 K (kcal/mol): -1993.744185124
Atomization free energy at 298.15 K (kcal/mol): -1827.4141395481