Molecule SMILES: OC1CCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.6945, 1.74631, 1.36779
Dipole moment mu (Debye): 1.6373
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 987.2833
Zero-point vibrational energy (Hartree): 0.161729
Internal energy at 0 K (Hartree): -422.993714
Internal energy at 298.15 K (Hartree): -422.986533
Enthalpy at 298.15 K (Hartree): -422.985588
Free energy at 298.15 K (Hartree): -423.025047
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1841.3762147981
Atomization energy at 298.15 K (kcal/mol): -1853.756967368
Atomization enthalpy at 298.15 K (kcal/mol): -1864.425247877
Atomization free energy at 298.15 K (kcal/mol): -1711.527032446