Molecule SMILES: CCC12OCC3C1OC23
Rotational constants A, B, C (GHz): 2.74546, 1.70419, 1.27073
Dipole moment mu (Debye): 1.2275
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1040.3647
Zero-point vibrational energy (Hartree): 0.159392
Internal energy at 0 K (Hartree): -422.965033
Internal energy at 298.15 K (Hartree): -422.957404
Enthalpy at 298.15 K (Hartree): -422.95646
Free energy at 298.15 K (Hartree): -422.997082
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1823.3786291691
Atomization energy at 298.15 K (kcal/mol): -1835.478257707
Atomization enthalpy at 298.15 K (kcal/mol): -1846.147165725
Atomization free energy at 298.15 K (kcal/mol): -1693.978743261