Molecule SMILES: CC1OC11CCC1
Rotational constants A, B, C (GHz): 5.22278, 2.01577, 1.79133
Dipole moment mu (Debye): 1.778
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 777.8389
Zero-point vibrational energy (Hartree): 0.147746
Internal energy at 0 K (Hartree): -309.696507
Internal energy at 298.15 K (Hartree): -309.689415
Enthalpy at 298.15 K (Hartree): -309.688471
Free energy at 298.15 K (Hartree): -309.727433
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -1599.248102094
Atomization energy at 298.15 K (kcal/mol): -1609.906969968
Atomization enthalpy at 298.15 K (kcal/mol): -1619.391140994
Atomization free energy at 298.15 K (kcal/mol): -1487.653784061