Molecule SMILES: OC12CC3CC(C1)C23O
Rotational constants A, B, C (GHz): 2.35571, 1.80811, 1.61683
Dipole moment mu (Debye): 1.939
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 954.9233
Zero-point vibrational energy (Hartree): 0.158917
Internal energy at 0 K (Hartree): -422.98142
Internal energy at 298.15 K (Hartree): -422.973352
Enthalpy at 298.15 K (Hartree): -422.972408
Free energy at 298.15 K (Hartree): -423.013357
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1833.6616191521
Atomization energy at 298.15 K (kcal/mol): -1845.485771239
Atomization enthalpy at 298.15 K (kcal/mol): -1856.154679257
Atomization free energy at 298.15 K (kcal/mol): -1704.191452236