Molecule SMILES: C1OC2COC3C1C3C2
Rotational constants A, B, C (GHz): 2.24004, 2.16161, 1.88568
Dipole moment mu (Debye): 1.4582
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 879.8068
Zero-point vibrational energy (Hartree): 0.16325
Internal energy at 0 K (Hartree): -423.014469
Internal energy at 298.15 K (Hartree): -423.007698
Enthalpy at 298.15 K (Hartree): -423.006754
Free energy at 298.15 K (Hartree): -423.045533
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1854.4001640931
Atomization energy at 298.15 K (kcal/mol): -1867.0381953531
Atomization enthalpy at 298.15 K (kcal/mol): -1877.707103371
Atomization free energy at 298.15 K (kcal/mol): -1724.38218182