Molecule SMILES: C1CC23OC4C2OCC134
Rotational constants A, B, C (GHz): 2.94509, 2.10353, 1.66597
Dipole moment mu (Debye): 1.69
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 849.2406
Zero-point vibrational energy (Hartree): 0.136911
Internal energy at 0 K (Hartree): -421.697473
Internal energy at 298.15 K (Hartree): -421.691176
Enthalpy at 298.15 K (Hartree): -421.690232
Free energy at 298.15 K (Hartree): -421.727696
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1655.8249410431
Atomization energy at 298.15 K (kcal/mol): -1666.983306081
Atomization enthalpy at 298.15 K (kcal/mol): -1676.466222089
Atomization free energy at 298.15 K (kcal/mol): -1538.650185473