Molecule SMILES: OCC12CC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.35342, 1.8897, 1.2261
Dipole moment mu (Debye): 2.6976
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1035.3347
Zero-point vibrational energy (Hartree): 0.160257
Internal energy at 0 K (Hartree): -422.945406
Internal energy at 298.15 K (Hartree): -422.937733
Enthalpy at 298.15 K (Hartree): -422.936789
Free energy at 298.15 K (Hartree): -422.97733
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1811.0625100261
Atomization energy at 298.15 K (kcal/mol): -1823.134528168
Atomization enthalpy at 298.15 K (kcal/mol): -1833.803436186
Atomization free energy at 298.15 K (kcal/mol): -1681.584185493