Molecule SMILES: CC(O)C12COC1CO2
Rotational constants A, B, C (GHz): 2.68825, 1.41623, 1.20573
Dipole moment mu (Debye): 1.0983
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1106.5119
Zero-point vibrational energy (Hartree): 0.157708
Internal energy at 0 K (Hartree): -460.113716
Internal energy at 298.15 K (Hartree): -460.104853
Enthalpy at 298.15 K (Hartree): -460.103909
Free energy at 298.15 K (Hartree): -460.147333
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1780.0026970531
Atomization energy at 298.15 K (kcal/mol): -1791.3273519761
Atomization enthalpy at 298.15 K (kcal/mol): -1801.996259994
Atomization free energy at 298.15 K (kcal/mol): -1651.3307215851