Molecule SMILES: OC1C2CCC11OCC21
Rotational constants A, B, C (GHz): 2.72692, 1.72571, 1.55859
Dipole moment mu (Debye): 2.6155
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 949.6657
Zero-point vibrational energy (Hartree): 0.161245
Internal energy at 0 K (Hartree): -422.9538
Internal energy at 298.15 K (Hartree): -422.946625
Enthalpy at 298.15 K (Hartree): -422.94568
Free energy at 298.15 K (Hartree): -422.98484
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1816.3298205721
Atomization energy at 298.15 K (kcal/mol): -1828.7143381961
Atomization enthalpy at 298.15 K (kcal/mol): -1839.382618705
Atomization free energy at 298.15 K (kcal/mol): -1686.2967780831