Molecule SMILES: OCC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.16098, 1.16348, 1.10307
Dipole moment mu (Debye): 1.1258
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1152.371
Zero-point vibrational energy (Hartree): 0.158573
Internal energy at 0 K (Hartree): -422.887181
Internal energy at 298.15 K (Hartree): -422.879251
Enthalpy at 298.15 K (Hartree): -422.878306
Free energy at 298.15 K (Hartree): -422.919548
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1774.5257985011
Atomization energy at 298.15 K (kcal/mol): -1786.4365468301
Atomization enthalpy at 298.15 K (kcal/mol): -1797.104827339
Atomization free energy at 298.15 K (kcal/mol): -1645.3254604551