Molecule SMILES: OC1CC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.01841, 1.70968, 1.57127
Dipole moment mu (Debye): 2.7545
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 926.2908
Zero-point vibrational energy (Hartree): 0.16272
Internal energy at 0 K (Hartree): -423.008453
Internal energy at 298.15 K (Hartree): -423.001756
Enthalpy at 298.15 K (Hartree): -423.000811
Free energy at 298.15 K (Hartree): -423.039189
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1850.625069949
Atomization energy at 298.15 K (kcal/mol): -1863.309536875
Atomization enthalpy at 298.15 K (kcal/mol): -1873.977817384
Atomization free energy at 298.15 K (kcal/mol): -1720.4012647241