Molecule SMILES: OC1CC(O)C11CCC1
Rotational constants A, B, C (GHz): 1.96877, 1.68775, 1.13632
Dipole moment mu (Debye): 1.2588
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1157.2597
Zero-point vibrational energy (Hartree): 0.182119
Internal energy at 0 K (Hartree): -424.198716
Internal energy at 298.15 K (Hartree): -424.18963
Enthalpy at 298.15 K (Hartree): -424.188685
Free energy at 298.15 K (Hartree): -424.232308
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -1969.674194902
Atomization energy at 298.15 K (kcal/mol): -1982.6366483151
Atomization enthalpy at 298.15 K (kcal/mol): -1994.490920834
Atomization free energy at 298.15 K (kcal/mol): -1827.871593609