Molecule SMILES: OC12CCCC3C1OC23
Rotational constants A, B, C (GHz): 2.71905, 1.91457, 1.32824
Dipole moment mu (Debye): 2.0054
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 978.6875
Zero-point vibrational energy (Hartree): 0.161428
Internal energy at 0 K (Hartree): -422.977822
Internal energy at 298.15 K (Hartree): -422.970904
Enthalpy at 298.15 K (Hartree): -422.96996
Free energy at 298.15 K (Hartree): -423.008672
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1831.4038417701
Atomization energy at 298.15 K (kcal/mol): -1843.9496292071
Atomization enthalpy at 298.15 K (kcal/mol): -1854.618537225
Atomization free energy at 298.15 K (kcal/mol): -1701.251572571