Molecule SMILES: OCC12CC3C(CC13)O2
Rotational constants A, B, C (GHz): 3.39781, 1.43999, 1.35307
Dipole moment mu (Debye): 2.3674
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1019.403
Zero-point vibrational energy (Hartree): 0.160853
Internal energy at 0 K (Hartree): -422.980496
Internal energy at 298.15 K (Hartree): -422.973245
Enthalpy at 298.15 K (Hartree): -422.972301
Free energy at 298.15 K (Hartree): -423.012147
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1833.0818008361
Atomization energy at 298.15 K (kcal/mol): -1845.4186277761
Atomization enthalpy at 298.15 K (kcal/mol): -1856.087535794
Atomization free energy at 298.15 K (kcal/mol): -1703.4321663461