Molecule SMILES: OC1CC2CC3OCC123
Rotational constants A, B, C (GHz): 2.63161, 1.6687, 1.30779
Dipole moment mu (Debye): 3.0163
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1024.5622
Zero-point vibrational energy (Hartree): 0.159922
Internal energy at 0 K (Hartree): -422.966521
Internal energy at 298.15 K (Hartree): -422.958823
Enthalpy at 298.15 K (Hartree): -422.957879
Free energy at 298.15 K (Hartree): -422.998631
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1824.3123625611
Atomization energy at 298.15 K (kcal/mol): -1836.3686929781
Atomization enthalpy at 298.15 K (kcal/mol): -1847.037600996
Atomization free energy at 298.15 K (kcal/mol): -1694.950754702