Molecule SMILES: CCC12OC3CC1OC23
Rotational constants A, B, C (GHz): 3.04764, 1.52022, 1.38063
Dipole moment mu (Debye): 0.3413
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1027.2265
Zero-point vibrational energy (Hartree): 0.159995
Internal energy at 0 K (Hartree): -422.981844
Internal energy at 298.15 K (Hartree): -422.974409
Enthalpy at 298.15 K (Hartree): -422.973464
Free energy at 298.15 K (Hartree): -423.013772
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1833.9276829681
Atomization energy at 298.15 K (kcal/mol): -1846.149048252
Atomization enthalpy at 298.15 K (kcal/mol): -1856.817328761
Atomization free energy at 298.15 K (kcal/mol): -1704.451868471