Molecule SMILES: OCC12CC3C1C(=O)C23
Rotational constants A, B, C (GHz): 2.71174, 1.5026, 1.15872
Dipole moment mu (Debye): 3.1344
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1069.9283
Zero-point vibrational energy (Hartree): 0.13559
Internal energy at 0 K (Hartree): -421.76257
Internal energy at 298.15 K (Hartree): -421.754761
Enthalpy at 298.15 K (Hartree): -421.753817
Free energy at 298.15 K (Hartree): -421.795197
Heat capacity at 298.15 K (cal/mol K): 29.725
Atomization energy at 0 K (kcal/mol): -1696.6738944161
Atomization energy at 298.15 K (kcal/mol): -1706.8834658461
Atomization enthalpy at 298.15 K (kcal/mol): -1716.366381854
Atomization free energy at 298.15 K (kcal/mol): -1581.007670482