Molecule SMILES: OCC12C3CC(C13)C2O
Rotational constants A, B, C (GHz): 2.65567, 1.59055, 1.27939
Dipole moment mu (Debye): 2.0822
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1042.884
Zero-point vibrational energy (Hartree): 0.159882
Internal energy at 0 K (Hartree): -422.968779
Internal energy at 298.15 K (Hartree): -422.96067
Enthalpy at 298.15 K (Hartree): -422.959726
Free energy at 298.15 K (Hartree): -423.001326
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1825.7292778831
Atomization energy at 298.15 K (kcal/mol): -1837.5277021011
Atomization enthalpy at 298.15 K (kcal/mol): -1848.196610119
Atomization free energy at 298.15 K (kcal/mol): -1696.641891457